Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00946090

Structure

InChI Key FBHPVOLRIXZZMD-UHFFFAOYSA-N
Smiles O=C(OC)C(N)CC1=CC=C(Cl)C=C1
InChI
InChI=1/C10H12ClNO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12ClNO2
Molecular Weight 213.06
AlogP 1.38
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 52.32
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 23434-96-0
NORMAN SUSDAT
PubChem 26532