Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9902116282
EPA CompTox DTXSID901016796

Structure

InChI Key BZRYYBWNOUALTQ-UHFFFAOYSA-N
Smiles CCN(CC)CCOCCC1=CCC2CC1C2(C)C
InChI
InChI=1S/C17H31NO/c1-5-18(6-2)10-12-19-11-9-14-7-8-15-13-16(14)17(15,3)4/h7,15-16H,5-6,8-13H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H31N1O1
Molecular Weight 265.24
AlogP 3.73
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 12.47
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 7712-50-7
NORMAN SUSDAT
FDA SRS 9902116282
PubChem 71851
ChemSpider 64868.0