Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30200657

Structure

InChI Key YESQLMJPTKPRSK-UHFFFAOYSA-N
Smiles O=C(CC#N)OC1CCCCC1
InChI
InChI=1S/C9H13NO2/c10-7-6-9(11)12-8-4-2-1-3-5-8/h8H,1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N1O2
Molecular Weight 167.09
AlogP 1.78
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 50.09
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 52688-11-6
NORMAN SUSDAT
PubChem 96357
ChemSpider 86981.0