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

Structure

InChI Key XJKSTNDFUHDPQJ-WZAAGXFHSA-N
Smiles c1(c(c(c(c(c1[2H])[2H])c2c(c(c(c(c2[2H])[2H])c3c(c(c(c(c3[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H]
InChI
InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14
Molecular Weight 244.2
AlogP 5.02
Number of Rotational Bond 2.0
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 1718-51-0
NORMAN SUSDAT