Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7902N03BH0
EPA CompTox DTXSID5041774

Structure

InChI Key ATAJVFBUUIBIEO-UHFFFAOYSA-N
Smiles Oc1ccc(Cl)c2CCCc12
InChI
InChI=1S/C9H9ClO/c10-8-4-5-9(11)7-3-1-2-6(7)8/h4-5,11H,1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Cl1O1
Molecular Weight 168.03
AlogP 2.53
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 145-94-8
NORMAN SUSDAT
FDA SRS 7902N03BH0