EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EB12VHM8TR
EPA CompTox	DTXSID40868207

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EB12VHM8TR

EPA CompTox

DTXSID40868207


InChI Key	GYSKLORPARLOKC-UHFFFAOYSA-N
Smiles	CC1(C)CCCC2=C1CC(CC2)C#N
InChI	InChI=1S/C13H19N/c1-13(2)7-3-4-11-6-5-10(9-14)8-12(11)13/h10H,3-8H2,1-2H3

InChI Key

GYSKLORPARLOKC-UHFFFAOYSA-N

Smiles

CC1(C)CCCC2=C1CC(CC2)C#N

InChI

InChI=1S/C13H19N/c1-13(2)7-3-4-11-6-5-10(9-14)8-12(11)13/h10H,3-8H2,1-2H3

Property Name	Value
Molecular Formula	C13H19N1
Molecular Weight	189.15
AlogP	3.82
Hydrogen Bond Acceptor	1.0
Polar Surface Area	23.79
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H19N1

Molecular Weight

189.15

AlogP

3.82

Hydrogen Bond Acceptor

1.0

Polar Surface Area

23.79

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	72928-51-9
NORMAN SUSDAT
FDA SRS	EB12VHM8TR
PubChem	166374
ChemSpider	145642.0

Resources

Reference

CAS NUMBER

72928-51-9

NORMAN SUSDAT

FDA SRS

EB12VHM8TR

PubChem

166374

ChemSpider

145642.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-NAPHTHALENECARBONITRILE, 1,2,3,4,5,6,7,8-OCTAHYDRO-8,8-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References