Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80885615

Structure

InChI Key YTVUVYDVQNALCM-UHFFFAOYSA-N
Smiles CCC(C)NCCO
InChI
InChI=1S/C6H15NO/c1-3-6(2)7-4-5-8/h6-8H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H15N1O1
Molecular Weight 117.12
AlogP 0.37
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 32.26
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 35265-04-4
NORMAN SUSDAT
PubChem 98429
ChemSpider 88885.0