Phosphoric acid (T3D4896)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesGene RegulationTargets (1)XML
Targets (1)
Record Information
Version2.0
Creation Date2014-09-11 05:21:17 UTC
Update Date2014-12-24 20:26:59 UTC
Accession NumberT3D4896
Identification
Common NamePhosphoric acid
ClassSmall Molecule
DescriptionPhosphoric acid, also known as orthophosphoric acid or phosphoric(V) acid, is a mineral acid with the chemical formula H3PO4. Alternatively, orthophosphoric acid molecules can combine with themselves to form a variety of compounds referred to as phosphoric acids in a more general way. For a discussion of these, see Phosphoric acids and Phosphates. Appears to exist only as a food additive and produced synthetically. --Wikipedia.
Compound Type
  • Food Additive
  • Food Toxin
  • Household Toxin
  • Inorganic Compound
  • Metabolite
  • Non-Metal
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Synonym
Acidum phosphoricum
Diphosphate tetrasodium
Marphos
NFB
Ortho- phosphoric acid
Orthophosphoric acid
Phosphorate
Phosphorsaeure
Sodium Pyrophosphate
Sodium pyrophosphate decahydrate
Sodium pyrophosphate decahydrate BioChemica
Sonac
Tetra-Sodium pyrophosphate
Tetrasodium pyrophosphate 10-hydrate
Tetrasodium Pyrophosphate Decahydrate
White phosphoric acid
Chemical FormulaH3O4P
Average Molecular Mass97.995 g/mol
Monoisotopic Mass97.977 g/mol
CAS Registry Number7664-38-2
IUPAC Namephosphoric acid
Traditional Namephosphoric acid
SMILESOP(O)(O)=O
InChI IdentifierInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)
InChI KeyInChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal phosphates
Direct ParentNon-metal phosphates
Alternative Parents
Substituents
  • Non-metal phosphate
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginEndogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point42.35 °C
Boiling PointNot Available
SolubilityNot Available
LogP-1.436
Predicted Properties
PropertyValueSource
logP-1ChemAxon
pKa (Strongest Acidic)1.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.65 m³·mol⁻¹ChemAxon
Polarizability5.81 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-0002-0794000000-6c866e626b9356994d462014-06-16View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-0394000000-3a469377821d88bd699f2017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0002-0794000000-6c866e626b9356994d462017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000t-0972000000-2ddd7182426dbace53422017-09-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-1805c2208b5ff15a75b12016-09-22View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)splash10-000t-9000000000-0e85f764ac98e89497592012-07-25View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)splash10-001i-9000000000-869a362083996a0cec772012-07-25View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)splash10-03di-9000000000-801101cccfd6c25271d42012-07-25View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-0002-9000000000-6f386712e664a4b37a0f2020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-0002-9000000000-94c04c712e24776fb3332020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, positivesplash10-0002-9000000000-9cc1283f5af78eb261242020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0002-9000000000-c1da993c0996e8d608302020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 35V, negativesplash10-002b-9000000000-ccb36e7b3439fcc253132020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, negativesplash10-004i-9000000000-e618cbd5a94aa5860a292020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, negativesplash10-004i-9000000000-b7f0efd9272b1a27eac42020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, negativesplash10-004i-9000000000-8cadeed88c84e8c2b6c22020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 6V, negativesplash10-014i-9000000000-093cd2a2a662118d84322020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 6V, negativesplash10-004i-9000000000-46d4cee1b5ac630ba9b82020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 1V, negativesplash10-0006-0090000000-40333890e636692e79702020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 2V, negativesplash10-0006-0190000000-52fa21c93ab4c97f8df22020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 3V, negativesplash10-0006-0490000000-32e316211facaa3d3bb22020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 4V, negativesplash10-0005-0960000000-bd7aaa47a8ffd82012d32020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 5V, negativesplash10-0002-0920000000-463d7b1bf72bcc10126f2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 6V, negativesplash10-0002-0910000000-3c9c666ac95b68e432242020-07-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-12a5e23d24cd494e99c12016-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-91e06ca38117aabdb14c2016-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-9000000000-19b1c041aa5e2adcc3e62016-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-e56eecd6724dfbf741602016-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-0a46ba32971030356ac52016-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-3a53d27e23b39429d0922016-09-14View Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB02142
PubChem Compound ID1004
ChEMBL IDNot Available
ChemSpider ID979
KEGG IDC00009
UniProt IDNot Available
OMIM ID
ChEBI ID26078
BioCyc IDNot Available
CTD IDNot Available
Stitch IDNot Available
PDB IDNot Available
ACToR IDNot Available
Wikipedia LinkPhosphoric acid
References
Synthesis ReferenceNot Available
MSDST3D4896.pdf
General References
  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 ]
Gene Regulation
Up-Regulated GenesNot Available
Down-Regulated GenesNot Available

Targets

Target Details
1. 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
Binding/Activity Constants
TypeValueAssay TypeAssay Source
AC504.82 uMOT_ER_ERbERb_1440Odyssey Thera
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 ]