Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TJY84KYJ2P
EPA CompTox DTXSID2067537

Structure

InChI Key BVMOJUSYEYRSRG-UHFFFAOYSA-N
Smiles ONC(=O)Nc1ccc(Cl)cc1
InChI
InChI=1S/C7H7ClN2O2/c8-5-1-3-6(4-2-5)9-7(11)10-12/h1-4,12H,(H2,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Cl1N2O2
Molecular Weight 186.02
AlogP 2.06
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 64.85
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 30085-34-8
NORMAN SUSDAT
FDA SRS TJY84KYJ2P
PubChem 97464
ChemSpider 87971.0