Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z445AV6Q6J
EPA CompTox DTXSID5067554

Structure

InChI Key GDKOYYDQISQOMH-UHFFFAOYSA-N
Smiles NC1(CCCCC1)C#C
InChI
InChI=1S/C8H13N/c1-2-8(9)6-4-3-5-7-8/h1H,3-7,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13N1
Molecular Weight 123.1
AlogP 1.28
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 26.02
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 30389-18-5
NORMAN SUSDAT
FDA SRS Z445AV6Q6J
PubChem 121691
ChemSpider 108579.0