EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4025404

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4025404


InChI Key	VADSDVGLFDVIMG-UHFFFAOYSA-N
Smiles	CCCCCCc1ccc(cc1)c1ccc(cc1)C#N
InChI	InChI=1S/C19H21N/c1-2-3-4-5-6-16-7-11-18(12-8-16)19-13-9-17(15-20)10-14-19/h7-14H,2-6H2,1H3

InChI Key

VADSDVGLFDVIMG-UHFFFAOYSA-N

Smiles

CCCCCCc1ccc(cc1)c1ccc(cc1)C#N

InChI

InChI=1S/C19H21N/c1-2-3-4-5-6-16-7-11-18(12-8-16)19-13-9-17(15-20)10-14-19/h7-14H,2-6H2,1H3

Property Name	Value
Molecular Formula	C19H21N1
Molecular Weight	263.17
AlogP	5.35
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	23.79
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C19H21N1

Molecular Weight

263.17

AlogP

5.35

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

23.79

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	41122-70-7
NORMAN SUSDAT
PubChem	38764
ChemSpider	35514.0

Resources

Reference

CAS NUMBER

41122-70-7

NORMAN SUSDAT

PubChem

38764

ChemSpider

35514.0

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

4-HEXYL-4'-CYANOBIPHENYL

Structure

Physicochemical Descriptors

Cross References