EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4VX66NEA4N
EPA CompTox	DTXSID3067651

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4VX66NEA4N

EPA CompTox

DTXSID3067651


InChI Key	HXWCEYZTTHUVCC-UHFFFAOYSA-N
Smiles	CC(=C)CC/C=C(C)/CC#N
InChI	InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h6H,1,4-5,7H2,2-3H3/b10-6+

InChI Key

HXWCEYZTTHUVCC-UHFFFAOYSA-N

Smiles

CC(=C)CC/C=C(C)/CC#N

InChI

InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h6H,1,4-5,7H2,2-3H3/b10-6+

Property Name	Value
Molecular Formula	C10H15N1
Molecular Weight	149.12
AlogP	3.2
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	23.79
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H15N1

Molecular Weight

149.12

AlogP

3.2

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

23.79

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	31945-18-3
NORMAN SUSDAT
FDA SRS	4VX66NEA4N
PubChem	169383
ChemSpider	4945695.0

Resources

Reference

CAS NUMBER

31945-18-3

NORMAN SUSDAT

FDA SRS

4VX66NEA4N

PubChem

169383

ChemSpider

4945695.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

3,7-OCTADIENENITRILE, 3,7-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References