Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20519563

Structure

InChI Key SSHGSTQNUASBDK-UHFFFAOYSA-N
Smiles Cc1cc(O)c(O)c(C)c1Cl
InChI
InChI=1S/C8H9ClO2/c1-4-3-6(10)8(11)5(2)7(4)9/h3,10-11H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Cl1O2
Molecular Weight 172.03
AlogP 2.37
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 40.46
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 87568-17-0
NORMAN SUSDAT
PubChem 13122405