EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	XBMRGQQFSXVBKN-UHFFFAOYSA-N
Smiles	CCC(CC)(C#N)c1cccc(OC)c1
InChI	InChI=1S/C13H17NO/c1-4-13(5-2,10-14)11-7-6-8-12(9-11)15-3/h6-9H,4-5H2,1-3H3

InChI Key

XBMRGQQFSXVBKN-UHFFFAOYSA-N

Smiles

CCC(CC)(C#N)c1cccc(OC)c1

InChI

InChI=1S/C13H17NO/c1-4-13(5-2,10-14)11-7-6-8-12(9-11)15-3/h6-9H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C13H17N1O1
Molecular Weight	203.13
AlogP	3.28
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	33.02
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H17N1O1

Molecular Weight

203.13

AlogP

3.28

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

33.02

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	40692-21-5
NORMAN SUSDAT
PubChem	22406606

Resources

Reference

CAS NUMBER

40692-21-5

NORMAN SUSDAT

PubChem

22406606

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

2-ETHYL-2-(3-METHOXYPHENYL)-BUTANENITRILE

Structure

Physicochemical Descriptors

Cross References