Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KXB76C7PER
EPA CompTox DTXSID2060759

Structure

InChI Key CDZOGLJOFWFVOZ-UHFFFAOYSA-N
Smiles CCCNc1ccccc1
InChI
InChI=1S/C9H13N/c1-2-8-10-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N1
Molecular Weight 135.1
AlogP 2.51
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 12.03
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 622-80-0
NORMAN SUSDAT
FDA SRS KXB76C7PER
PubChem 12153
ChemSpider 11653.0