Dihydrogen phosphate (CHEM035328)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:39:55 UTC
Update Date2016-11-09 01:21:17 UTC
Accession NumberCHEM035328
Identification
Common NameDihydrogen phosphate
ClassSmall Molecule
DescriptionA phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
[PO(OH)3]ChEBI
Acide phosphoriqueChEBI
Acidum phosphoricumChEBI
H3PO4ChEBI
Orthophosphoric acidChEBI
PhosphorsaeureloesungenChEBI
PhosphorsaeureChEBI
Phosphoric acidKegg
OrthophosphateGenerator
Concise etchantMeSH
CondactMeSH
K-EtchantMeSH
Uni-etchMeSH
PhosphateChEBI
Diphosphate tetrasodiumHMDB
MarphosHMDB
NFBHMDB
ortho- Phosphoric acidHMDB
Phosphoric acid (acd/name 4.0)HMDB
Sodium pyrophosphateHMDB
Sodium pyrophosphate decahydrateHMDB
Sodium pyrophosphate decahydrate biochemicaHMDB
SonacHMDB
Tetra-sodium pyrophosphateHMDB
Tetrasodium pyrophosphate 10-hydrateHMDB
Tetrasodium pyrophosphate decahydrateHMDB
White phosphoric acidHMDB
Hydrogen phosphoric acidGenerator
Dihydrogen phosphateHMDB
Hydrogen phosphateHMDB
Chemical FormulaH2O4P
Average Molecular Mass96.987 g/mol
Monoisotopic Mass96.969 g/mol
CAS Registry Number14066-20-7
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)/p-1
InChI KeyNBIIXXVUZAFLBC-UHFFFAOYSA-M
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
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-0002-0794000000-6c866e626b9356994d46Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-0394000000-3a469377821d88bd699fSpectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0002-0794000000-6c866e626b9356994d46Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000t-0972000000-2ddd7182426dbace5342Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-1805c2208b5ff15a75b1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)splash10-000t-9000000000-0e85f764ac98e8949759Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)splash10-001i-9000000000-869a362083996a0cec77Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)splash10-03di-9000000000-801101cccfd6c25271d4Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-0002-9000000000-6f386712e664a4b37a0fSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-0002-9000000000-94c04c712e24776fb333Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, positivesplash10-0002-9000000000-9cc1283f5af78eb26124Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0002-9000000000-c1da993c0996e8d60830Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 35V, negativesplash10-002b-9000000000-ccb36e7b3439fcc25313Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, negativesplash10-004i-9000000000-e618cbd5a94aa5860a29Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, negativesplash10-004i-9000000000-b7f0efd9272b1a27eac4Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, negativesplash10-004i-9000000000-8cadeed88c84e8c2b6c2Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 6V, negativesplash10-014i-9000000000-093cd2a2a662118d8432Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 6V, negativesplash10-004i-9000000000-46d4cee1b5ac630ba9b8Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 1V, negativesplash10-0006-0090000000-40333890e636692e7970Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 2V, negativesplash10-0006-0190000000-52fa21c93ab4c97f8df2Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 3V, negativesplash10-0006-0490000000-32e316211facaa3d3bb2Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 4V, negativesplash10-0005-0960000000-bd7aaa47a8ffd82012d3Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 5V, negativesplash10-0002-0920000000-463d7b1bf72bcc10126fSpectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ 6V, negativesplash10-0002-0910000000-3c9c666ac95b68e43224Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-12a5e23d24cd494e99c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-91e06ca38117aabdb14cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-9000000000-19b1c041aa5e2adcc3e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-e56eecd6724dfbf74160Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-0a46ba32971030356ac5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-3a53d27e23b39429d092Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB09394
HMDB IDHMDB0002142
FooDB IDFDB013380
Phenol Explorer IDNot Available
KNApSAcK IDC00007408
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPhosphoric_Acid
Chemspider ID979
ChEBI ID26078
PubChem Compound ID1004
Kegg Compound IDC00009
YMDB IDYMDB00907
ECMDB IDECMDB23002
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11455380
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=15630224
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=17439666
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=17518491
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22282755
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=22333268
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=22381614
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=22401268