Calcium Biphosphate - CaH4O8P2 - PubChem

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COMPOUND SUMMARY
Calcium biphosphate
PubChem CID: 24454
Structure:
2D
Find Similar Structures
Chemical Safety:
Corrosive Irritant
Laboratory Chemical Safety Summary (LCSS) Datasheet
Molecular Formula: Anhydrous: Ca(H2PO4)2; Monohydrate: Ca(H2PO4)2· H2O or CaH4O8P2
Calcium biphosphate
7758-23-8
Calcium dihydrogen phosphate
Synonyms: Monobasic calcium phosphate
Acid calcium phosphate
More...
Molecular Weight: 234.05 g/mol
CID 5460341 (Calcium)
Component Compounds:
CID 1004 (Phosphoric acid)
Modify: Create:
Dates:
2020-10-24 2005-08-08
Calcium bis(dihydrogenphosphate) is a calcium phosphate. It has a role as a fertilizer.
ChEBI
1 Structures
1.1 2D Structure
Chemical Structure
Depiction
PubChem
1.2 3D Status
Conformer generation is disallowed since MMFF94s unsupported element, mixture or salt
PubChem
2 Names and Identifiers
2.1 Computed Descriptors
2.1.1 IUPAC Name
calcium;dihydrogen phosphate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
PubChem
2.1.2 InChI
InChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
PubChem
2.1.3 InChI Key
YYRMJZQKEFZXMX-UHFFFAOYSA-L
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
PubChem
2.1.4 Canonical SMILES
OP(=O)(O)[O-].OP(=O)(O)[O-].[Ca+2]
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
PubChem
2.2 Molecular Formula

Anhydrous: Ca(H2PO4)2; Monohydrate: Ca(H2PO4)2· H2O
EU Food Improvement Agents
CaH4O8P2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
PubChem
2.3 Other Identifiers
2.3.1 CAS
7758-23-8
ChemIDplus; EPA Chemicals under the TSCA; EPA DSSTox; European Chemicals Agency (ECHA); Hazardous Substances Data Bank (HSDB)
2.3.2 European Community (EC) Number
231-837-1
EU Food Improvement Agents; European Chemicals Agency (ECHA)
2.3.3 UNII
701EKV9RMN
FDA/SPL Indexing Data
2.3.4 DSSTox Substance ID
DTXSID2044262
EPA DSSTox
2.4 Synonyms
2.4.1 MeSH Entry Terms
acid calcium phosphate

calcium bisphosphate
calcium phosphate, monobasic
calcium superphosphate
monocalcium orthophosphate
MeSH
2.4.2 Depositor-Supplied Synonyms
Calcium biphosphate Calcium dihydrogenphosphate Calcium hydrogen phosphate (Ca(H2PO4)2)

7758-23-8 Calcium monobasic phosphate Calcium bis(dihydrogenorthophosphate), with a fluorine content of less than 0,005 % by weight on the dry anhydro
Calcium dihydrogen phosphate UNII-701EKV9RMN calcium bis(dihydrogenphosphate)
Monobasic calcium phosphate Calcium phosphate (1:2) Calciumphosphatemonobasic&n
Acid calcium phosphate Calcium phosphate, monobasic EC 231-837-1
Primary calcium phosphate Calcium tetrahydrogen phosphate Ca.2H2PO4
Monocalcium orthophosphate HSDB 1441 Ca(H2PO4)2
C 38 (phosphate) Calcium tetrahydrogen orthophosphate DTXSID2044262
Calcium diorthophosphate Calcium bis(dihydrogenorthophosphate) CHEBI:35433
Monocalcium phosphate, monobasic EINECS 231-837-1 CTK9A4604
Calcium dihydrogen orthophosphate 701EKV9RMN 8189AF
Calcium bis(dihydrogen phosphate) V 90 Calcium Phosphate monobasic anhydrous
PubChem
3 Chemical and Physical Properties
3.1 Computed Properties
Property Name Property Value Reference
Molecular Weight 234.05 g/mol Computed by PubChem 2.1 (PubChem release 2019.06.18)
Hydrogen Bond Donor Count 4 Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Hydrogen Bond Acceptor Count 8 Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Rotatable Bond Count 0 Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Exact Mass 233.900732 g/mol Computed by PubChem 2.1 (PubChem release 2019.06.18)
Monoisotopic Mass 233.900732 g/mol Computed by PubChem 2.1 (PubChem release 2019.06.18)
Topological Polar Surface Area 161 Å² Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Heavy Atom Count 11 Computed by PubChem
Formal Charge 0 Computed by PubChem
Complexity 49.8 Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Isotope Atom Count 0 Computed by PubChem
Defined Atom Stereocenter Count 0 Computed by PubChem
Undefined Atom Stereocenter Count 0 Computed by PubChem
Defined Bond Stereocenter Count 0 Computed by PubChem
Undefined Bond Stereocenter Count 0 Computed by PubChem
Covalently-Bonded Unit Count 3 Computed by PubChem
Compound Is Canonicalized Yes Computed by PubChem (release 2019.01.04)
PubChem
3.2 Experimental Properties
3.2.1 Physical Description
DryPowder; PelletsLargeCrystals
EPA Chemicals under the TSCA
Granular powder or white, deliquescent crystals or granules
3.2.2 Color/Form
SHINING TRICLINIC PLATES, CRYSTALLINE POWDER OR GRANULES

Budavari, S. (ed.). The Merck Index - Encyclopedia of Chemicals, Drugs and Biologicals. Rahway, NJ: Merck and Co., Inc., 1989., p. 256
Hazardous Substances Data Bank (HSDB)
COLORLESS, PEARLY SCALES OR POWDER

Sax, N.I. Dangerous Properties of Industrial Materials. 4th ed. New York: Van Nostrand Reinhold, 1975., p. 513
3.2.3 Taste
Strong acid taste

3.2.4 Solubility
SOL IN DIL HYDROCHLORIC ACID; MODERATELY SOL IN WATER; SOL IN NITRIC ACID OR ACETIC ACID
3.2.5 Density
2.220 @ 18 °C/4 °C
3.2.6 Other Experimental Properties
NON-HYGROSCOPIC WHEN PURE

LOSES WATER @ 100 °C

DECOMP @ 200 °C
Index of refraction: 1.5292, 1.5176, 1.4392. /Calcium phospate monobasic monohydrate/

Lide, D.R. (ed). CRC Handbook of Chemistry and Physics. 72nd ed. Boca Raton, FL: CRC Press, 1991-1992., p. 4-49
Solubility: Cold water 1.8 g/100 cc @ 30 °C; decomposes in hot water. /Calcium phosphate monobasic monohydrate/
Decomposes at 203 °C. /Calcium phosphate monobasic monohydrate/


4 Related Records
4.1 Related Compounds with Annotation

27 items View More Rows & Details
SORT BY Compound CID
Structure Compound CID Name Molecular Formula Molecular Weight, g/mol
983 Triphosphoric acid H5O10P3 257.959
14781 Hydroxyapatite Ca5HO13P3 502.3
123896 Octacalcium phosphate Ca4HO12P3 446.2
449629 Diphosphono hydrogen phosphate;hydrate H7O11P3 275.97
5289183 Phosphate, dihydrogen, phosphate (1:1) H6O8P2 195.99
1 2 3 ... 6 Next
PubChem
4.2 Component Compounds
CID 5460341 (Calcium)
CID 1004 (Phosphoric acid)
PubChem
4.3 Related Compounds

Mixtures, Components, and
2 Records
Neutralized Forms
PubChem
4.4 Substances
4.4.1 Related Substances
Same 43 Records
PubChem
4.4.2 Substances by Category
6 Categories Expanded View
Chemical Vendors (15)
Curation Efforts (6)
Governmental Organizations (5)
Journal Publishers (2)
Research And Development (5)
Subscription Services (2)
Legacy Depositors (15)
PubChem
4.5 Associated Chemicals

Calcium phosphate monobasic monohydrate;10031-30-8

5 Chemical Vendors
Showing 1 Substance per Vendor View All
3B Scientific (Wuhan) Corp

PubChem SID: 375155763 Purchasable Chemical: 3B4-1510
eNovation Chemicals
PubChem SID: 376058061 Purchasable Chemical: D628000
AK Scientific, Inc. (AKSCI)

PubChem SID: 252506413 Purchasable Chemical: 8189AF
Acros Organics
PubChem SID: 376182573 Purchasable Chemical: AC378610010
BOC Sciences
PubChem SID: 312811650 Purchasable Chemical: 7758-23-8
abcr GmbH
PubChem SID: 316394800 Purchasable Chemical: AB114556
VladaChem
PubChem SID: 381002587 Purchasable Chemical: VL166113
VWR, Part of Avantor

PubChem SID: 384639655 Purchasable Chemical: JT1426-1
ChemTik
PubChem SID: 163179497 Purchasable Chemical: CTK9A4604
MolCore BioPharmatech
PubChem SID: 405502569 Purchasable Chemical: MC571438
AKos Consulting & Solutions

PubChem SID: 152042282 Purchasable Chemical: AKOS015902863
Parchem
PubChem SID: 316962171 Purchasable Chemical: 10262
Finetech Industry Limited

PubChem SID: 164807438 Purchasable Chemical: FT-0623378
labseeker
PubChem SID: 251884043 Purchasable Chemical: SC-18234
PubChem
6 Food Additives and Ingredients
6.1 Food Additive Classes

JECFA Functional Classes
Food Additives -> ACIDITY_REGULATOR; FIRMING_AGENT; FLOUR_TREATMENT_AGENT; LEAVENING_AGENT; NUTRIENT_SUPPLEMENT; RAISING_AGENT; SEQUESTRANT; TEXTURIZER;
THICKENER; YEAST_FOOD
Joint FAO/WHO Expert Committee on Food Additives (JECFA)
6.2 FDA Substances Added to Food

Substance CALCIUM PHOSPHATE, MONOBASIC
Used for (Technical Effect) STABILIZER OR THICKENER
175.300
182.1217
Document Number (21 CFR)
182.6215
182.8217
FDA Center for Food Safety and Applied Nutrition (CFSAN)
6.3 Evaluations of the Joint FAO/WHO Expert Committee on Food Additives - JECFA
Chemical Name CALCIUM BIPHOSPHATE
Evaluation Year 1982
Comments Included in the maximum tolerable daily intake for phosphates, diphosphates and polyphosphates
Report TRS 683-JECFA 26/25

7 Pharmacology and Biochemistry
7.1 Absorption, Distribution and Excretion

/Ortho/ phosphate is absorbed from, and to a limited extent secreted into, the gastrointestinal tract. The transport of phosphate from the lumen of the gut is an active, energy-
dependent process, and there are factors that appear to modify the degree of its intestinal absorption. ... Vitamin D stimulates phosphate absorption, and this effect has been
reported to precede the action of the vitamin on transport of calcium ion. In general, in adults, about two thirds of the ingested phosphate is absorbed from the bowel, and that
which is absorbed from the gut is almost entirely excreted into the urine. In growing children, there is a positive balance of phosphate. Concentrations of phosphate in plasma are
higher in children than in adults. This "hyperphosphatemia" decreases the affinity of hemoglobin for oxygen and is hypothesized to explain the physiological "anemia" of childhood.
/Phosphates/
Gilman, A.G., T.W. Rall, A.S. Nies and P. Taylor (eds.). Goodman and Gilman's The Pharmacological Basis of Therapeutics. 8th ed. New York, NY. Pergamon Press, 1990., p. 1501
7.2 Metabolism/Metabolites
A defect in phosphate metabolism occurs in a variety of diseases. ... Osteoporosis ... Rickets ... Osteomalacia ... Osteitis Fibrosa Cystica ... Secondary Hyperparathyroidism ...
Hypoparathyroidism ... . /Phosphates/
Gilman, A.G., T.W. Rall, A.S. Nies and P. Taylor (eds.). Goodman and Gilman's The Pharmacological Basis of Therapeutics. 8th ed. New York, NY. Pergamon Press, 1990., p. 1503

8 Use and Manufacturing
8.1 Use Classification

Food additives
Food Additives -> ACIDITY_REGULATOR; FIRMING_AGENT; FLOUR_TREATMENT_AGENT; LEAVENING_AGENT; NUTRIENT_SUPPLEMENT; RAISING_AGENT; SEQUESTRANT; TEXTURIZER;
THICKENER; YEAST_FOOD -> JECFA Functional Classes
Cosmetics -> Abrasive; Antiplaque; Buffering; Bulking; Oral care; Viscosity controlling
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118
NORMAN Suspect List Exchange
8.2 Uses
EPA CPDat Chemical and Product Categories
21 items View More
SORT BY Category
Category Category Description Categorization Type
Agricultural Relating to agricultural, including the raising and farming of animals and growing of crops CPCat Cassette
Agricultural, animal Related to animals (but non-veterinary) e.g., animal husbandry, farming of animals/animal production, CPCat Cassette
Agricultural, consumer_use Term applied when the only information the source indicates is 'consumer' or 'consumer product' ; als CPCat Cassette
Agricultural, crop Products used on crops, or related to the growing of crops CPCat Cassette
Consumer_use Term applied when the only information the source indicates is 'consumer' or 'consumer product' ; als CPCat Cassette
1 2 3 ... 5 Next
EPA Chemical and Products Database (CPDat)
IN FERTILIZERS; ACIDULANT IN BAKING POWDER & WHEAT FLOURS; IN ENAMELING; MINERAL SUPPLEMENT FOR FOODS & FEEDS
FOOD ADDITIVE
Furia, T.E. (ed.). CRC Handbook of Food Additives. 2nd ed. Cleveland: The Chemical Rubber Co., 1972., p. 643
LEAVENING AGENT IN PRELEAVENED MIXT, EG, DOUGHS & FLOURS

SRI
NUTRITIONAL SUPPLEMENT FOR LIVESTOCK & POULTRY-AS MIXT

SRI
Stabilizer for plastics, to control pH in malt, firming agent

Sax, N.I. and R.J. Lewis, Sr. (eds.). Hawley's Condensed Chemical Dictionary. 11th ed. New York: Van Nostrand Reinhold Co., 1987., p. 207
/USED/ ... TO LOWER PH VALUES OF ... MEAT SYSTEMS BELOW THOSE OF THE NORMAL MEAT TO STABILIZE COLOR.
8.2.1 Industry Uses
Agricultural chemicals (non-pesticidal)

Fillers
https://www.epa.gov/chemical-data-reporting
8.2.2 Consumer Uses
Agricultural products (non-pesticidal)

8.3 Methods of Manufacturing

LAB PREPN FROM CALCIUM CARBONATE & PHOSPHORIC ACID.
COMMERCIAL PREPN FOR FERTILIZERS BY TREATING PULVERIZED PHOSPHATE ROCK WITH SULFURIC ACID OR PHOSPHORIC ACID.
REACTION OF PHOSPHORIC ACID WITH LIMESTONE OR LIME FOLLOWED BY DEHYDRATION WITH HEAT
SRI
By dissolving either dicalcium or tricalcium phosphates in phosphoric acid and allowing the solution to evaporate spontaneously
8.4 Impurities
PHOSPHORIC ACID
8.5 Formulations/Preparations
SUPERPHOSPHATE OBTAINED FROM SULFURIC ACID TREATMENT IS ABOUT 30% CALCIUM SUPERPHOSPHATE, 10% DICALCIUM ORTHOPHOSPHATE, 45% CALCIUM SULFATE,
10% IRON OXIDE, SILICA, ALUMINA ET CETERA, & 5% WATER ... CONTAINS 18-21% AVAIL PHOSPHORUS PENTOXIDE. TRIPLE SUPERPHOSPHATE ... FROM PHOSPHORIC ACID
TREATMENT CONTAINS FROM 43-50% AVAIL PHOSPHORUS PENTOXIDE.
Grade: FCC /Food Chemicals Codex/, ceramic, anhydrous, hydrated

8.6 Consumption Patterns

LEAVENING AGENT FOR PREPARED MIXES, REFRIGERATED DOUGHS & YEAST PRODUCTS, 76%; LEAVENING AGENT FOR SELF-RISING FLOUR, 24% (CONSUMPTION AS LEAVENING
AGENT, 1980)
SRI
8.7 U.S. Production

Aggregated Product Volume (EPA CDR 2016)
100,000,000 - 250,000,000 lb
(1981) 1.18-1.32X10+10 G (EST CONSUMPTION)

SRI
(1977) 1.3.00X10+11 g
CHEMICAL PRODUCTS SYNOPSIS: Calcium Phosphates, 1978
8.8 General Manufacturing Information

Industry Processing Sectors
Agriculture, forestry, fishing and hunting

Food, beverage, and tobacco product manufacturing
Pesticide, fertilizer, and other agricultural chemical manufacturing
EPA TSCA Commercial Activity Status
Phosphoric acid, calcium salt (2:1): ACTIVE

https://www.epa.gov/tsca-inventory
/USED IN PESTICIDE AS/ DUST CONDITIONER /&/ IT IS ADDED TO MAKE GROUND SULFUR FREEFLOWING. /CALCIUM PHOSPHATE/
Farm Chemicals Handbook 1991. Willoughby, OH: Meister, 1991., p. C-57
CALCIUM ORTHOPHOSPHATE IS INTIMATELY INVOLVED IN FORMATION & STABILITY OF THE CASEIN MICELLES, WHICH PROVIDE THE WHITE, OPAQUE APPEARANCE OF MILK.
... CALCIUM ORTHOPHOSPHATE HAS BEEN PROPOSED AS ADDITIVE TO THE SUGAR SOLN ALONG WITH LIME /FOR CLARIFICATION OF THE SUGAR-BEARING JUICES/.
... CAN INACTIVATE METALLIC IONS, WHICH ARE CAPABLE OF INTERFERING WITH NECESSARY FOOD-PROCESSING REACTIONS ... /INACTIVATION IS/ EITHER BY PPTN & REMOVING
THEM FROM INTERFERENCE WITH DESIRED FOOD-PROCESSING REACTIONS OR BY COMPLEXING & MAINTAINING THEM IN SOL, BOUND STATE. /PHOSPHATES/
8.9 Sampling Procedures

NIOSH Method 7300. Analyte: Phosphorus. Matrix: Air. Sampler: Filter (0.8 um, cellulose ester membrane). Flow Rate: 1 to 4 l/min. Sample Size: 500 liters. Shipment: Routine. Sample
Stability: Stable. /Phosphorus/
U.S. Department of Health and Human Services, Public Health Service. Centers for Disease Control, National Institute for Occupational Safety and Health. NIOSH Manual of Analytical Methods, 3rd ed. Volumes
1 and 2 with 1985 supplement, and revisions. Washington, DC: U.S. Government Printing Office, February 1984., p. 7300-1

9 Identification
9.1 Analytic Laboratory Methods

Method 3500 Calcium D. EDTA Titrimetric Method for the determination of calcium in polluted water and wastewater samples. When EDTA (ethylenediaminetetraacetic acid or its
salts) is added to water containing both calcium and magnesium, it combines first with the calcium. Calcium can be determined directly, with EDTA, when the pH is made sufficiently
high that the magnesium is largely precipitated as the hydroxide and an indicator is used that combines with calcium only. Several indicators give a color change when all of the
calcium has been complexed by the EDTA at a pH of 12 to 13. Strontium and barium give a positive interference and alkalinity in excess of 300 mg/l may cause an indistinct end
point in hard waters. A synthetic sample containing 108 mg calcium/l in distilled water was analyzed in 44 laboratories by the EDTA titrimetric method, with a relative standard
deviation of 9.2% and a relative error of 1.9%. /Calcium/
Franson MA, ed Standard Methods for the Examination of Water and Wastewater, 17th ed p.4-7 (1989)
Direct Aspiration Atomic Absorption Spectrometry is used for the determination of calcium in water and wastewater. Using air-acetylene as the flame gas at a wavelength of 422.7
nm, the detection limit is 0.003 mg/l, with a sensitivity of 0.08 mg/l, at an optimum concentration range of 0.2-20 mg/l. /Calcium/
Franson MA, ed; Standard Methods for the Examination of Water and Wastewater, 17th ed p.3-13 (1989)
Method 305: Emission spectroscopy for the determination of calcium in water and wastewater samples. Using an inductively coupled plasma source at a wavelength of 317.9 nm, the
detection limit is 10 ug/l. /Calcium/
Franson MA (Ed): Standdard Methods for the examination of Water and Wastewater p.181 (1985)
EPA Method 7140. Atomic Absorption, direct Aspiration for the determination of calcium in solution. Preliminary treatment of waste water, ground water, extraction procedure
extracts, and industrial waste is always necessary because of the complexity and variability of sample matrix. The performance characteristics for an aqueous sample free of
interferences are the following; optimum concentration range of 0.2-7 mg/l with a wavelength of 422.7 nm, a sensitivity of 0.08 mg/l, and a detection limit of 0.01 mg/l. /Calcium/
USEPA; Test Methods for Evaluating Solid Waste SW-846 (1986)
For more Analytic Laboratory Methods (Complete) data for CALCIUM BIS(DIHYDROGEN PHOSPHATE) (21 total), please visit the HSDB record page.
9.2 Clinical Laboratory Methods

NIOSH Method 215. Analyte: Inorganic phosphate. Specimen: Urine. Procedure: Spectrophotometry. For inorganic phosphate this method has an estimated detection limit of 0.06
mg/ml/sample. The presision/RSD is 0.07 and the recovery is not given. The working range is 0.6 to 6 mg/ml for a 25 ul sample. Interferences: Arsenate and silicate will interfere at
higher concentrations. Barium, lead, mercury, and silver can interfere by forming a precipitate. /Inorganic phosphate/
U.S. Department of Health and Human Services, Public Health Service. Centers for Disease Control, National Institute for Occupational Safety and Health. NIOSH Manual of Analytical Methods, 3rd ed. Volumes
1 and 2 with 1985 supplement, and revisions. Washington, DC: U.S. Government Printing Office, February 1984., p. 215-1

10 Safety and Hazards
10.1 Hazards Identification
10.1.1 GHS Classification
Pictogram(s)
Corrosive Irritant
Signal Danger
Aggregated GHS information provided by 345 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Reported as not meeting GHS hazard criteria by 3 of 345 companies. For more detailed information, please visit ECHA C&L website
Of the 5 notification(s) provided by 342 of 345 companies with hazard statement code(s):
GHS Hazard Statements H318 (89.18%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H319 (10.82%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification
ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.
Precautionary Statement P264, P280, P305+P351+P338, P310, and P337+P313

Codes (The corresponding statement to each P-code can be found at the GHS Classification page.)
European Chemicals Agency (ECHA)
10.1.2 Hazard Classes and Categories
Eye Dam. 1 (89.18%)

Eye Irrit. 2 (10.82%)
European Chemicals Agency (ECHA)
10.2 Exposure Control and Personal Protection
10.2.1 Acceptable Daily Intakes
FAO/WHO EXPERT COMMITTEE ON FOOD ADDITIVES...RECOMMENDED.../LEVELS/ FOR TOTAL DIETARY PHOSPHORUS...UNCONDITIONAL ACCEPTANCE LEVEL /OF LESS THAN 30
MG/KG BODY WT/ IS CONSIDERED SAFE IN ANY TYPE OF DIET...CONDITIONAL ACCEPTANCE LEVEL /OF 30-70 MG/KG BODY WT/ IS ACCEPTABLE ONLY WHEN DIETARY CALCIUM
LEVEL IS HIGH /PHOSPHATES/
10.2.2 Allowable Tolerances
Residues of calcium phosphate are exempted from the requirement of a tolerance when used as a solid diluent or carrier in accordance with good agricultural practices as inert (or
occasionally active) ingredients in pesticide formulations applied to growing crops or to raw agricultural commodities after harvest. /Calcium phosphate/
40 CFR 180.1001(c) (7/1/90)
10.3 Regulatory Information
10.3.1 FIFRA Requirements
Residues of calcium phosphate are exempted from the requirement of a tolerance when used as a solid diluent or carrier in accordance with good agricultural practices as inert (or
occasionally active) ingredients in pesticide formulations applied to growing crops or to raw agricultural commodities after harvest. /Calcium phosphate/
40 CFR 180.1001(c) (7/1/90)
10.3.2 FDA Requirements
Monobasic calcium phosphate used as a sequestrant in food for human consumption is generally recognized as safe when used in accordance with good manufacturing practice.
21 CFR 182.6215 (4/1/91

Monobasic calcium phosphate used as a sequestrant in animal drugs, feeds, and related products is generally recognized as safe when used in accordance with good manufacturing
or feeding practice.
21 CFR 582.6215 (4/1/90
Calcium phosphate (mono-, di-, and tribasic) used as a multiple purpose GRAS food substance in food for human consumption is generally recognized as safe when used in
accordance with good manufacturing practice. /Calcium phosphate (mono-, di-, and tribasic)/
21 CFR 182.1217 (4/1/91
Calcium phosphate (mono-, di-, tribasic) used as a dietary supplement in food for human consumption is generally recognized as safe when used in accordance with good
manufacturing practice. /Calcium phosphate (mono-, di-, and tribasic)/
21 CFR 182.5217 (4/1/91
Calcium phosphate (mono-, di-, and tribasic) used as a nutrient in food for human consumption is generally recognized as safe when used in accordance with good manufacturing
practice. /Calcium phosphate (mono-, di-, and tribasic)/
21 CFR 182.8217 (4/1/91
Calcium phosphate (mono-, di-, and tribasic) used as a general purpose food additive in animal drugs, feeds, and related products is generally recognized as safe when used in
accordance with good manufacturing or feeding practice. /Calcium phosphate (mono-, di-, and tribasic)/
21 CFR 582.1217 (4/1/90
Calcium phosphate (mono-, di-, andtribasic) used as a nutrient and/or dietary supplement in animal drugs, feeds, and related products is generally recognized as safe when used in
21 CFR 582.5217 (4/1/90
Calcium phosphate (mono-, di-, and tribasic) used as a nutrient and/or dietary supplement in animal drugs, feeds, and related products is generally recognized as safe when used in
21 CFR 582.5217 (4/1/90
10.4 Other Safety Information
10.4.1 Special Reports
Optimal Calcium Uptake. Current Bibliographies in Medicine 94-4. Public Services Division/National Library of Medicine. 775 citations from January, 1990-April, 1994. Available from:
http://www.nlm.nih.gov/pubs/cbm/calcium.html
WHO; Diseases Caused by Phosphorus and Its Toxic Compounds; Early Detection of Occupational Diseases pg 53-62 (1986). Review of diseases and health related effects resulting
from exposure to phosphorus or phosphorus cmpd.

11 Toxicity
11.1 Toxicological Information
11.1.1 Acute Effects
ChemIDplus
11.1.2 Human Toxicity Excerpts
... OCULAR IRRITATION & CORNEAL BURNS CAUSED BY CONTACT WITH FERTILIZERS WERE ATTRIBUTABLE ...TO FREE PHOSPHORIC ACID OR PHOSPHORIC ACID LIBERATED FROM
SUPERPHOSPHATE ... PARTICLES OF CALCIUM SUPERPHOSPHATE CHARACTERISTICALLY APPEARED TO CAUSE LOCALIZED BLUISH-WHITE CORNEAL OPACITIES WHICH
EVENTUALLY CLEARED.
Grant, W.M. Toxicology of the Eye. 3rd ed. Springfield, IL: Charles C. Thomas Publisher, 1986., p. 173
... NOT IRRITATING & TOXIC DOSES BY INGESTION WOULD HAVE TO BE IN EXCESS OF 2 G/KG. ... SKIN SENSITIZATION IS UNUSUAL. ASPIRATION OR INHALATION ... COULD CAUSE
CHEM PNEUMONITIS. IMPLANTATION ... WILL CAUSE FOREIGN BODY REACTION. /CALCIUM PHOSPHATE/
Dreisbach, R.H. Handbook of Poisoning. 12th ed. Norwalk, CT: Appleton and Lange, 1987., p. 279
11.1.3 Non-Human Toxicity Excerpts
QUANTATIVE CHANGES IN SEVERAL SERUM COMPONENTS & INCR URINARY EXCRETION OF PHOSPHATES & FLUORIDE IONS OCCURRED AFTER INGESTION OF 18% CALCIUM
SUPERPHOSPHATE IN SHEEP & 30% CALCIUM HYPERPHOSPHATE IN CALF. TEMPORARY DIARRHEA & WT LOSS ALSO OCCURRED IN SHEEP.
LABADIE M ET AL; REV MED VET 123 (7): 931-6 (1972)
IN RATS INHIBITION OF CALCIUM 2+ ABSORPTION WAS FUNCTION OF PHOSPHATE DOSE UNTIL A VALUE WAS REACHED ABOVE WHICH NO ADDITIONAL INHIBITORY EFFECT
WAS OBSERVED.
PMID:796796
FOURRIER P ET AL; PATHOL-BIOL 24 (9): 601-7 (1976)
THE EFFECTIVE /DIETARY/ LEVELS OF PHOSPHATES ARE USUALLY 0.5% OR LESS. WHEN THIS LEVEL ... WAS CONSUMED IN DIETS OF MANY ANIMALS, IT WAS SHOWN TO BE
NONTOXIC. /PHOSPHATES/
... ANIMAL-FEEDING STUDIES ... INDICATE THAT LEVELS OF 0.5% ... PHOSPHATE COULD BE TOLERATED IN DIET WITHOUT ADVERSE PHYSIOLOGICAL EFFECTS. HIGHER LEVELS
COULD ... BE TOLERATED IF PROPER ... BALANCE OF ... IONS ... CALCIUM, MAGNESIUM & POTASSIUM, IS MAINTAINED. /PHOSPHATES/
11.2 Ecological Information
11.2.1 US EPA Regional Screening Levels for Chemical Contaminants

Resident Soil (mg/kg) 3.80e+05
Industrial Soil (mg/kg) 5.70e+06
Tapwater (ug/L) 9.70e+04
Chronic Oral Reference

4.90e+01
Dose (mg/kg-day)
Fraction of Contaminant
Absorbed in 1
Gastrointestinal Tract
US EPA Regional Screening Levels for Chemical Contaminants at Superfund Sites
11.2.2 US EPA Regional Removal Management Levels for Chemical Contaminants
Resident Soil (mg/kg) 1.10e+07
Industrial Soil (mg/kg) 1.70e+08
Tapwater (ug/L) 2.90e+06
Chronic Oral Reference

4.90e+01
Dose (mg/kg-day)
Fraction of Contaminant
Absorbed in 1
Gastrointestinal Tract
US EPA Regional Screening Levels for Chemical Contaminants at Superfund Sites
11.2.3 Probable Routes of Human Exposure
Occupational exposure involves acetyl cellulose makers, bronze alloy makers, munitions workers, smoke bomb and incendiary makers, pesticide rat poison worker, fertilizer makers,
electroluminescent-coating makers, and semiconductor workers. /Phosphorus/
Weast, R.C. (ed.) Handbook of Chemistry and Physics. 69th ed. Boca Raton, FL: CRC Press Inc., 1988-1989., p. 1053

12 Literature
12.1 NLM Curated PubMed Citations
PubChem
12.2 Springer Nature References
Springer Nature
12.3 Thieme References
Thieme Chemistry
12.4 Chemical Co-Occurrences in Literature

PubChem
12.5 Chemical-Gene Co-Occurrences in Literature
PubChem
12.6 Chemical-Disease Co-Occurrences in Literature
PubChem
13 Patents
13.1 WIPO PATENTSCOPE

Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=YYRMJZQKEFZXMX-UHFFFAOYSA-L
PATENTSCOPE (WIPO)
14 Classification
14.1 Ontologies
14.1.1 MeSH Tree
Showing 1 of 1

MW 234.05
LINKED RECORDS
Compounds: 2 Substances: 40 PubMed Abstracts: 19
CLASSIFICATION (PARENT NODES)
MeSH Tree Chemicals And Drugs Category Inorganic Chemicals Phosphorus Compounds Phosphorus Acids
Phosphoric Acids Phosphates Calcium Phosphates Supplementary Records
MeSH
14.1.2 ChEBI Ontology
Showing 1 of 1
calcium bis(dihydrogenphosphate)
LINKED RECORDS
Compounds: 1 Substances: 1
ChEBI Ontology Chemical Entity Molecular Entity Inorganic Molecular Entity Inorganic Phosphate
Calcium Phosphate
ChEBI
14.1.3 KEGG: Additive
KEGG
14.1.4 WHO ATC Classification System

WHO ATC
14.1.5 ChemIDplus
ChemIDplus
14.1.6 UN GHS Classification
UN Globally Harmonized System of Classification and Labelling of Chemicals (GHS)
14.1.7 EPA CPDat Classification
EPA Chemical and Products Database (CPDat)

14.1.8 NORMAN Suspect List Exchange Classification
Showing 5 of 8 View More
S48 | CCPDBLISTA | Database of Chemicals associated with Plastic Packaging (CPPdb) List A
Database of Chemicals associated with Plastic Packaging (CPPdb) is a database of chemicals likely (List A) and possibly (List B) associated with plastic packaging, with hazard data, from Groh et al 2019
DOI: 10.1016/j.scitotenv.2018.10.015. Mapped to structures by CAS/Name by K. Groh & E. Schymanski. Latest version (last update Oct 2018): DOI: 10.5281/zenodo.1287773. SLE Dataset List A DOI:
10.5281/zenodo.2658143
LINKED RECORDS
NORMAN Suspect List Exchange Classification
S47 | ECHAPLASTICS | A list from the Plastic Additives Initiative Mapping Exercise by ECHA
A list from the Plastic Additives Initiative Mapping Exercise by ECHA with several categories released on https://echa.europa.eu/mapping-exercise-plastic-additives-initiative and mapped to structures by
CAS and Name by E. Schymanski. Dataset DOI: 10.5281/zenodo.2658139
LINKED RECORDS
Abrasive
LINKED RECORDS
Compounds: 19
NORMAN Suspect List Exchange Classification S13 | EUCOSMETICS | Combined Inventory Of Ingredients Employed In Cosmetic Products (2000) And Revised Inventory (2006)
Antiplaque
LINKED RECORDS
Compounds: 36
Buffering
LINKED RECORDS
Compounds: 131
NORMAN Suspect List Exchange

15 Information Sources
FILTER BY SOURCE ALL SOURCES
1. ChEBI
Calcium bis(dihydrogenphosphate)
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35433
ChEBI Ontology
http://www.ebi.ac.uk/chebi/userManualForward.do#ChEBI%20Ontology
2. ChemIDplus
LICENSE
https://www.nlm.nih.gov/copyright.html
Calcium bis(dihydrogen phosphate)

https://chem.nlm.nih.gov/chemidplus/sid/0007758238
ChemIDplus Chemical Information Classification
https://chem.nlm.nih.gov/chemidplus/
3. EPA Chemicals under the TSCA

LICENSE
https://www.epa.gov/privacy/privacy-act-laws-policies-and-resources
Phosphoric acid, calcium salt (2:1)

https://www.epa.gov/chemicals-under-tsca
4. EPA DSSTox
LICENSE
Monobasic calcium phosphate

https://comptox.epa.gov/dashboard/DTXSID2044262
5. European Chemicals Agency (ECHA)

LICENSE
Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information,
documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European
Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the
following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
https://echa.europa.eu/web/guest/legal-notice
Calcium bis(dihydrogenorthophosphate)
https://echa.europa.eu/substance-information/-/substanceinfo/100.028.943
Calcium bis(dihydrogenorthophosphate)
https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/5320
6. Hazardous Substances Data Bank (HSDB)

CALCIUM BIS(DIHYDROGEN PHOSPHATE)
https://pubchem.ncbi.nlm.nih.gov/source/hsdb/1441
7. EPA Chemical and Products Database (CPDat)

LICENSE
calcium bis(dihydrogenorthophosphate)
https://comptox.epa.gov/dashboard/DTXSID2044262#exposure
EPA CPDat Classification
https://www.epa.gov/chemical-research/chemical-and-products-database-cpdat
8. EU Food Improvement Agents

MONOCALCIUM PHOSPHATE
https://eur-lex.europa.eu/legal-content/EN/ALL/?uri=CELEX%3A32012R0231
9. Joint FAO/WHO Expert Committee on Food Additives (JECFA)

LICENSE
Permission from WHO is not required for the use of WHO materials issued under the Creative Commons Attribution-NonCommercial-ShareAlike 3.0 Intergovernmental Organization (CC BY-NC-SA 3.0 IGO) licence.
https://www.who.int/about/who-we-are/publishing-policies/copyright
CALCIUM BIPHOSPHATE
https://apps.who.int/food-additives-contaminants-jecfa-database/chemical.aspx?chemID=453
10. NORMAN Suspect List Exchange

https://www.norman-network.com/nds/SLE/
11. FDA Center for Food Safety and Applied Nutrition (CFSAN)
LICENSE
Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone
without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
https://www.fda.gov/about-fda/about-website/website-policies#linking
CALCIUM PHOSPHATE, MONOBASIC

https://www.cfsanappsexternal.fda.gov/scripts/fdcc/index.cfm?set=FoodSubstances&id=CALCIUMPHOSPHATEMONOBASIC
12. FDA/SPL Indexing Data
LICENSE
Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone
without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
https://www.fda.gov/about-fda/about-website/website-policies#linking
701EKV9RMN
https://www.fda.gov/ForIndustry/DataStandards/SubstanceRegistrationSystem-UniqueIngredientIdentifierUNII/
13. Springer Nature

https://pubchem.ncbi.nlm.nih.gov/substance/341144925
14. Thieme Chemistry

LICENSE
The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
https://creativecommons.org/licenses/by-nc-nd/4.0/
15. US EPA Regional Screening Levels for Chemical Contaminants at Superfund Sites
LICENSE
Monocalcium phosphate
https://epa-prgs.ornl.gov/cgi-bin/chemicals/csl_search
Monocalcium phosphate
https://epa-prgs.ornl.gov/cgi-bin/chemicals/csl_search?tool=rml
16. PubChem
https://pubchem.ncbi.nlm.nih.gov
17. MeSH
https://www.ncbi.nlm.nih.gov/mesh/67494370
MeSH Tree
http://www.nlm.nih.gov/mesh/meshhome.html
18. KEGG
Pharmaceutical additives in Japan
http://www.genome.jp/kegg-bin/get_htext?br08316.keg
19. WHO ATC

ATC Code
https://www.whocc.no/atc_ddd_index/
20. UN Globally Harmonized System of Classification and Labelling of Chemicals (GHS)

GHS Classification Tree
http://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
21. PATENTSCOPE (WIPO)

SID 403031074
https://pubchem.ncbi.nlm.nih.gov/substance/403031074

Calcium Biphosphate - CaH4O8P2 - PubChem

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Find Similar Structures

Laboratory Chemical Safety Summary (LCSS) Datasheet

Molecular Formula: Anhydrous: Ca(H2PO4)2; Monohydrate: Ca(H2PO4)2· H2O or CaH4O8P2

Molecular Weight: 234.05 g/mol

CID 5460341 (Calcium)

CID 1004 (Phosphoric acid)

Calcium bis(dihydrogenphosphate) is a calcium phosphate. It has a role as a fertilizer.

2.1 Computed Descriptors

2.1.1 IUPAC Name

2.1.3 InChI Key

2.1.4 Canonical SMILES

2.2 Molecular Formula

EU Food Improvement Agents

2.3 Other Identifiers

2.3.2 European Community (EC) Number

EU Food Improvement Agents; European Chemicals Agency (ECHA)

FDA/SPL Indexing Data

2.3.4 DSSTox Substance ID

2.4.1 MeSH Entry Terms

acid calcium phosphate

2.4.2 Depositor-Supplied Synonyms

Calcium biphosphate Calcium dihydrogenphosphate Calcium hydrogen phosphate (Ca(H2PO4)2)

3.1 Computed Properties

Property Name Property Value Reference

Rotatable Bond Count 0 Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)

Heavy Atom Count 11 Computed by PubChem

Formal Charge 0 Computed by PubChem

Complexity 49.8 Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)

Isotope Atom Count 0 Computed by PubChem

Defined Atom Stereocenter Count 0 Computed by PubChem

Undefined Atom Stereocenter Count 0 Computed by PubChem

Defined Bond Stereocenter Count 0 Computed by PubChem

Undefined Bond Stereocenter Count 0 Computed by PubChem

Covalently-Bonded Unit Count 3 Computed by PubChem

Compound Is Canonicalized Yes Computed by PubChem (release 2019.01.04)

3.2 Experimental Properties

3.2.1 Physical Description

EPA Chemicals under the TSCA

Granular powder or white, deliquescent crystals or granules

EU Food Improvement Agents

SHINING TRICLINIC PLATES, CRYSTALLINE POWDER OR GRANULES

Hazardous Substances Data Bank (HSDB)

COLORLESS, PEARLY SCALES OR POWDER

Hazardous Substances Data Bank (HSDB)

Strong acid taste

Hazardous Substances Data Bank (HSDB)

Hazardous Substances Data Bank (HSDB)

Hazardous Substances Data Bank (HSDB)

3.2.6 Other Experimental Properties

NON-HYGROSCOPIC WHEN PURE

Hazardous Substances Data Bank (HSDB)

LOSES WATER @ 100 °C

Hazardous Substances Data Bank (HSDB)

Hazardous Substances Data Bank (HSDB)

Index of refraction: 1.5292, 1.5176, 1.4392. /Calcium phospate monobasic monohydrate/

Hazardous Substances Data Bank (HSDB)

Hazardous Substances Data Bank (HSDB)

Decomposes at 203 °C. /Calcium phosphate monobasic monohydrate/

Hazardous Substances Data Bank (HSDB)

4.1 Related Compounds with Annotation

SORT BY Compound CID