Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6RQZ0Q90M7
EPA CompTox DTXSID0041850

Structure

InChI Key OTKXWJHPGBRXCR-UHFFFAOYSA-N
Smiles COP(=S)(OC)Oc1ccc(cc1Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-8-4-3-6(10(11)12)5-7(8)9/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9ClNO5PS
Molecular Weight 296.96
AlogP 3.14
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 70.83
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 2463-84-5
NORMAN SUSDAT
FDA SRS 6RQZ0Q90M7
PubChem 17168
ChemSpider 16252.0