EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6069294

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6069294


InChI Key	NJQLLUIPSJLJHY-UHFFFAOYSA-N
Smiles	CCCCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N
InChI	InChI=1S/C22H27NO/c1-2-3-4-5-6-7-8-17-24-22-15-13-21(14-16-22)20-11-9-19(18-23)10-12-20/h9-16H,2-8,17H2,1H3

InChI Key

NJQLLUIPSJLJHY-UHFFFAOYSA-N

Smiles

CCCCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N

InChI

InChI=1S/C22H27NO/c1-2-3-4-5-6-7-8-17-24-22-15-13-21(14-16-22)20-11-9-19(18-23)10-12-20/h9-16H,2-8,17H2,1H3

Property Name	Value
Molecular Formula	C22H27N1O1
Molecular Weight	321.21
AlogP	6.35
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	33.02
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H27N1O1

Molecular Weight

321.21

AlogP

6.35

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

33.02

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	58932-13-1
NORMAN SUSDAT
PubChem	100887
ChemSpider	91150.0

Resources

Reference

CAS NUMBER

58932-13-1

NORMAN SUSDAT

PubChem

100887

ChemSpider

91150.0

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

[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-(NONYLOXY)-

Structure

Physicochemical Descriptors

Cross References