EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RKI9CB99KR
EPA CompTox	DTXSID5027807

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RKI9CB99KR

EPA CompTox

DTXSID5027807


InChI Key	IHXNSHZBFXGOJM-HYXAFXHYSA-N
Smiles	C/C=C(/C)C#N
InChI	InChI=1S/C5H7N/c1-3-5(2)4-6/h3H,1-2H3/b5-3-

InChI Key

IHXNSHZBFXGOJM-HYXAFXHYSA-N

Smiles

C/C=C(/C)C#N

InChI

InChI=1S/C5H7N/c1-3-5(2)4-6/h3H,1-2H3/b5-3-

Property Name	Value
Molecular Formula	C5H7N1
Molecular Weight	81.06
AlogP	1.48
Hydrogen Bond Acceptor	1.0
Polar Surface Area	23.79
Heavy Atoms	6.0

Property Name

Value

Molecular Formula

C5H7N1

Molecular Weight

81.06

AlogP

1.48

Hydrogen Bond Acceptor

1.0

Polar Surface Area

23.79

Heavy Atoms

6.0

Resources	Reference
CAS NUMBER	20068-02-4
NORMAN SUSDAT
FDA SRS	RKI9CB99KR
PubChem	6028739
ChemSpider	4784373.0

Resources

Reference

CAS NUMBER

20068-02-4

NORMAN SUSDAT

FDA SRS

RKI9CB99KR

PubChem

6028739

ChemSpider

4784373.0

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-BUTENENITRILE, 2-METHYL-, (2Z)-

Structure

Physicochemical Descriptors

Cross References