Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2AB0Z99OXP
EPA CompTox DTXSID0041806

Structure

InChI Key SCKHCCSZFPSHGR-UHFFFAOYSA-N
Smiles COP(=S)(OC)Oc1ccc(cc1)C#N
InChI
InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10N1O3P1S1
Molecular Weight 243.01
AlogP 2.45
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 51.48
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 2636-26-2
NORMAN SUSDAT
FDA SRS 2AB0Z99OXP
PubChem 17522
ChemSpider 16569.0