EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PK6QB6CKK2
EPA CompTox	DTXSID3071648

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PK6QB6CKK2

EPA CompTox

DTXSID3071648


InChI Key	XVXZMGMMEQKDRK-UHFFFAOYSA-N
Smiles	C/C(=CCC#N)/CCc1ccccc1
InChI	InChI=1S/C13H15N/c1-12(6-5-11-14)9-10-13-7-3-2-4-8-13/h2-4,6-8H,5,9-10H2,1H3/b12-6+

InChI Key

XVXZMGMMEQKDRK-UHFFFAOYSA-N

Smiles

C/C(=CCC#N)/CCc1ccccc1

InChI

InChI=1S/C13H15N/c1-12(6-5-11-14)9-10-13-7-3-2-4-8-13/h2-4,6-8H,5,9-10H2,1H3/b12-6+

Property Name	Value
Molecular Formula	C13H15N1
Molecular Weight	185.12
AlogP	3.48
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	23.79
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H15N1

Molecular Weight

185.12

AlogP

3.48

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

23.79

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2703109-42-4
NORMAN SUSDAT
FDA SRS	PK6QB6CKK2
PubChem	110533
ChemSpider	4942112.0

Resources

Reference

CAS NUMBER

2703109-42-4

NORMAN SUSDAT

FDA SRS

PK6QB6CKK2

PubChem

110533

ChemSpider

4942112.0

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-HEXENENITRILE, 4-METHYL-6-PHENYL-

Structure

Physicochemical Descriptors

Cross References