Phosphoric acid

Relevant Data

Food Additives Approved in the United States

Food Additives Approved by WHO:

General Information

Chemical namePhosphoric acid
E No.E 338
INS.338
CAS number7664-38-2
GroupNo
Component of the group Phosphoric acid - phosphates - di - tri- and polyphosphates (E 338 - 341, E 343 and E 450 - 452)

From webgate.ec.europa.eu

Authorisation of the use of this additive in Food Additives

The additive is authorised to be used in the following category(ies):
category(ies) Individual restriction(s)/exception(s) footnote
  • Infant formulae as defined by Directive 2006/141/EC (13.1.1)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 1000 mg/kg
  • 4 The maximum level is expressed as P2O5

  • 44 In conformity with the the limits set in Directives 2006/141/EC, 2006/125/EC, 1999/21/EC
  • Follow-on formulae as defined by Directive 2006/141/EC (13.1.2)(legislation:1129/2011, applicable as from 01/06/2013)

  • Footnotes4The maximum level is expressed as P2O544In conformity with the the limits set in Directives 2006/141/EC, 2006/125/EC, 1999/21/EC

  • Processed cereal-based foods and baby foods for infants and young children as defined by Directive 2006/125/EC (13.1.3)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 1000 mg/kg , only processed cereal based foods and baby foods, only for pH adjustment
  • 4 The maximum level is expressed as P2O5
  • Other foods for young children (13.1.4)(legislation:438/2013, applicable as from 03/06/2013)

  • Footnotes1The additives may be added individually or in combination4The maximum level is expressed as P2O544In conformity with the the limits set in Directives 2006/141/EC, 2006/125/EC, 1999/21/EC

  • Dietary foods for infants for special medical purposes and special formulae for infants (13.1.5.1)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 1000 mg/kg , only for pH adjustment,
  • 1 The additives may be added individually or in combination

  • 4 The maximum level is expressed as P2O5

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID1004
IUPAC Namephosphoric acid
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)
InChI KeyNBIIXXVUZAFLBC-UHFFFAOYSA-N
Canonical SMILESOP(=O)(O)O
Molecular FormulaH3PO4
Wikipediaphosphoric acid

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight97.994
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Complexity49.8
CACTVS Substructure Key Fingerprint A A A D c Q A A O A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A C C A A A A A A A A A A A A A A A B A A Q A A A A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area77.8
Monoisotopic Mass97.977
Exact Mass97.977
XLogP3None
XLogP3-AA-2.1
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

Food Additives Biosynthesis/Degradation

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9247
Human Intestinal AbsorptionHIA-0.7893
Caco-2 PermeabilityCaco2-0.8094
P-glycoprotein SubstrateNon-substrate0.8448
P-glycoprotein InhibitorNon-inhibitor0.9749
Non-inhibitor0.9916
Renal Organic Cation TransporterNon-inhibitor0.9532
Distribution
Subcellular localizationMitochondria0.7753
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7927
CYP450 2D6 SubstrateNon-substrate0.8454
CYP450 3A4 SubstrateNon-substrate0.7368
CYP450 1A2 InhibitorNon-inhibitor0.9304
CYP450 2C9 InhibitorNon-inhibitor0.9160
CYP450 2D6 InhibitorNon-inhibitor0.9384
CYP450 2C19 InhibitorNon-inhibitor0.9247
CYP450 3A4 InhibitorNon-inhibitor0.9442
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9768
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9203
Non-inhibitor0.9602
AMES ToxicityNon AMES toxic0.9303
CarcinogensCarcinogens 0.6126
Fish ToxicityLow FHMT0.7692
Tetrahymena Pyriformis ToxicityLow TPT0.7328
Honey Bee ToxicityHigh HBT0.7957
BiodegradationNot ready biodegradable0.7546
Acute Oral ToxicityIII0.8267
Carcinogenicity (Three-class)Non-required0.6036

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.0053LogS
Caco-2 Permeability-0.5668LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.7757LD50, mol/kg
Fish Toxicity1.9498pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6562pIGC50, ug/L

From admetSAR

Toxicity Profile

Route of Exposure
Mechanism of Toxicity
Metabolism
Toxicity Values
Lethal Dose
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Minimum Risk Level
Health Effects
Treatment
Reference
  1. Faiman C, Moorhouse JA: Diurnal variation in the levels of glucose and related substances in healthy and diabetic subjects during starvation. Clin Sci. 1967 Feb;32(1):111-26.[5336272 ]

From T3DB

Taxonomic Classification

KingdomInorganic compounds
SuperclassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
SubclassNon-metal phosphates
Intermediate Tree NodesNot available
Direct ParentNon-metal phosphates
Alternative Parents
Molecular FrameworkNot available
SubstituentsNon-metal phosphate - Inorganic oxide
DescriptionThis compound belongs to the class of inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion.

From ClassyFire

Targets

Target Details

Estrogen receptor beta

General Function:
Zinc ion binding
Specific Function:
Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner (PubMed:20074560). Isoform beta-cx lacks ligand binding ability and has no or only very low ere binding activity resulting in the loss of ligand-dependent transactivation ability. DNA-binding by ESR1 and ESR2 is rapidly lost at 37 degrees Celsius in the absence of ligand while in the presence of 17 beta-estradiol and 4-hydroxy-tamoxifen loss in DNA-binding at elevated temperature is more gradual.
Gene Name:
ESR2
Uniprot ID:
Q92731
Molecular Weight:
59215.765 Da
References
  1. Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]

From T3DB