EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9E92F34C62
EPA CompTox	DTXSID30152920

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9E92F34C62

EPA CompTox

DTXSID30152920


InChI Key	DOZAMVFROCVJLO-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C1(CCCC1)C#N
InChI	InChI=1S/C13H15NO/c1-15-12-6-4-11(5-7-12)13(10-14)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3

InChI Key

DOZAMVFROCVJLO-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C1(CCCC1)C#N

InChI

InChI=1S/C13H15NO/c1-15-12-6-4-11(5-7-12)13(10-14)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3

Property Name	Value
Molecular Formula	C13H15N1O1
Molecular Weight	201.12
AlogP	3.03
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	33.02
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H15N1O1

Molecular Weight

201.12

AlogP

3.03

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

33.02

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	1206-15-1
NORMAN SUSDAT
FDA SRS	9E92F34C62
PubChem	71008
ChemSpider	64168.0

Resources

Reference

CAS NUMBER

1206-15-1

NORMAN SUSDAT

FDA SRS

9E92F34C62

PubChem

71008

ChemSpider

64168.0

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...

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Last update: Monday, 3 November 2025

1-(4-METHOXYPHENYL)CYCLOPENTANECARBONITRILE

Structure

Physicochemical Descriptors

Cross References