Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50203307

Structure

InChI Key VQQKSYZYVZFNSY-UHFFFAOYSA-N
Smiles COP(=S)(OC)Oc1ccc(c(c1)C(O)=O)[N+]([O-])=O
InChI
InChI=1S/C9H10NO7PS/c1-15-18(19,16-2)17-6-3-4-8(10(13)14)7(5-6)9(11)12/h3-5H,1-2H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10N1O7P1S1
Molecular Weight 306.99
AlogP 2.19
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 108.13
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 54812-31-6
NORMAN SUSDAT
PubChem 41194
ChemSpider 37594.0