EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZY7BW6G2DC
EPA CompTox	DTXSID80189802

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZY7BW6G2DC

EPA CompTox

DTXSID80189802


InChI Key	YQXUSXSQFVWPRQ-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C1(CCCCC1)C#N
InChI	InChI=1S/C14H17NO/c1-16-13-7-5-12(6-8-13)14(11-15)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3

InChI Key

YQXUSXSQFVWPRQ-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C1(CCCCC1)C#N

InChI

InChI=1S/C14H17NO/c1-16-13-7-5-12(6-8-13)14(11-15)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3

Property Name	Value
Molecular Formula	C14H17N1O1
Molecular Weight	215.13
AlogP	3.42
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	33.02
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H17N1O1

Molecular Weight

215.13

AlogP

3.42

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

33.02

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	36263-51-1
NORMAN SUSDAT
FDA SRS	ZY7BW6G2DC
PubChem	98629
ChemSpider	89072.0

Resources

Reference

CAS NUMBER

36263-51-1

NORMAN SUSDAT

FDA SRS

ZY7BW6G2DC

PubChem

98629

ChemSpider

89072.0

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-(4-METHOXYPHENYL)CYCLOHEXANECARBONITRILE

Structure

Physicochemical Descriptors

Cross References