EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8W9D5S8DPX
EPA CompTox	DTXSID80984197

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8W9D5S8DPX

EPA CompTox

DTXSID80984197


InChI Key	ADJWCDXUXUVWNV-UHFFFAOYSA-N
Smiles	N#CC(C)CCCCCCCCCC
InChI	InChI=1/C13H25N/c1-3-4-5-6-7-8-9-10-11-13(2)12-14/h13H,3-11H2,1-2H3

InChI Key

ADJWCDXUXUVWNV-UHFFFAOYSA-N

Smiles

N#CC(C)CCCCCCCCCC

InChI

InChI=1/C13H25N/c1-3-4-5-6-7-8-9-10-11-13(2)12-14/h13H,3-11H2,1-2H3

Property Name	Value
Molecular Formula	C13H25N
Molecular Weight	195.2
AlogP	4.68
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	23.79
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H25N

Molecular Weight

195.2

AlogP

4.68

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

23.79

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	65644-60-2
NORMAN SUSDAT
FDA SRS	8W9D5S8DPX
PubChem	103424

Resources

Reference

CAS NUMBER

65644-60-2

NORMAN SUSDAT

FDA SRS

8W9D5S8DPX

PubChem

103424

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-METHYLDODECANONITRILE

Structure

Physicochemical Descriptors

Cross References