Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UE1A2XL95H
EPA CompTox DTXSID5037571

Structure

InChI Key BAFQDKPJKOLXFZ-UHFFFAOYSA-N
Smiles COP(=O)(OC)Oc1ccc(cc1)[N+]([O-])=O
InChI
InChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10N1O6P1
Molecular Weight 247.02
AlogP 2.37
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 87.9
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 950-35-6
NORMAN SUSDAT
FDA SRS UE1A2XL95H
PubChem 13708
ChemSpider 13114.0