Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9HC5YEV5N6
EPA CompTox DTXSID50201126

Structure

InChI Key KKFPXGXMSBBNJI-UHFFFAOYSA-N
Smiles Cc1c(O)cc(Cl)cc1
InChI
InChI=1S/C7H7ClO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Cl1O1
Molecular Weight 142.02
AlogP 2.35
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 5306-98-9
NORMAN SUSDAT
FDA SRS 9HC5YEV5N6
PubChem 79192
ChemSpider 71519.0