Mrv1652309042000232D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003852

> <DATABASE_NAME>
chemdb

> <SMILES>
OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)

> <INCHI_KEY>
NBIIXXVUZAFLBC-UHFFFAOYSA-N

> <FORMULA>
H3O4P

> <MOLECULAR_WEIGHT>
97.9952

> <EXACT_MASS>
97.976895096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.80725928154798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phosphoric acid

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181318

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
14.651900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
phosphoric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4896

> <NAME>
Phosphoric acid

> <CAS>
7664-38-2

> <SYNONYMS>
Acidum phosphoricum; Diphosphate tetrasodium; Marphos; NFB; Ortho- phosphoric acid; Orthophosphoric acid; Phosphorate; Phosphorsaeure; Polyphosphoric acids; Sodium Pyrophosphate; Sodium pyrophosphate decahydrate; Sodium pyrophosphate decahydrate BioChemica; Sonac; Tetra-Sodium pyrophosphate; Tetrasodium pyrophosphate 10-hydrate; Tetrasodium Pyrophosphate Decahydrate; White phosphoric acid

> <TYPES>
Inorganic Compound; Non-Metal; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

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