EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4068793

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4068793


InChI Key	MALUIHGUZRXIGV-UHFFFAOYSA-N
Smiles	CO/C=C/C=C(C#N)C#N
InChI	InChI=1S/C7H6N2O/c1-10-4-2-3-7(5-8)6-9/h2-4H,1H3/b4-2+

InChI Key

MALUIHGUZRXIGV-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C7H6N2O/c1-10-4-2-3-7(5-8)6-9/h2-4H,1H3/b4-2+

Property Name	Value
Molecular Formula	C7H6N2O1
Molecular Weight	134.05
AlogP	1.12
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	56.81
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H6N2O1

Molecular Weight

134.05

AlogP

1.12

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

56.81

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	52718-96-4
NORMAN SUSDAT
PubChem	103675
ChemSpider	93604.0

Resources

Reference

CAS NUMBER

52718-96-4

NORMAN SUSDAT

PubChem

103675

ChemSpider

93604.0

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

PROPANEDINITRILE, (3-METHOXY-2-PROPENYLIDENE)-

Structure

Physicochemical Descriptors

Cross References