Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0F18BLY08Q
EPA CompTox DTXSID1060764

Structure

InChI Key YRGAYAGBVIXNAQ-UHFFFAOYSA-N
Smiles COc1ccc(Cl)cc1
InChI
InChI=1S/C7H7ClO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Cl1O1
Molecular Weight 142.02
AlogP 2.35
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 623-12-1
NORMAN SUSDAT
FDA SRS 0F18BLY08Q
PubChem 12167
ChemSpider 11667.0