EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1Z42YUG42K
EPA CompTox	DTXSID60864963

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1Z42YUG42K

EPA CompTox

DTXSID60864963


InChI Key	NFXAXMOAVPLEBH-UHFFFAOYSA-N
Smiles	COc1ccc(cc1OC)C(C#N)C(C)C
InChI	InChI=1S/C13H17NO2/c1-9(2)11(8-14)10-5-6-12(15-3)13(7-10)16-4/h5-7,9,11H,1-4H3

InChI Key

NFXAXMOAVPLEBH-UHFFFAOYSA-N

Smiles

COc1ccc(cc1OC)C(C#N)C(C)C

InChI

InChI=1S/C13H17NO2/c1-9(2)11(8-14)10-5-6-12(15-3)13(7-10)16-4/h5-7,9,11H,1-4H3

Property Name	Value
Molecular Formula	C13H17N1O2
Molecular Weight	219.13
AlogP	2.97
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	42.25
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H17N1O2

Molecular Weight

219.13

AlogP

2.97

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

42.25

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	20850-49-1
NORMAN SUSDAT
FDA SRS	1Z42YUG42K
PubChem	89396
ChemSpider	80675.0

Resources

Reference

CAS NUMBER

20850-49-1

NORMAN SUSDAT

FDA SRS

1Z42YUG42K

PubChem

89396

ChemSpider

80675.0

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

2-(3,4-DIMETHOXYPHENYL)-3-METHYLBUTYRONITRILE

Structure

Physicochemical Descriptors

Cross References