EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00195102

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00195102


InChI Key	PKRAUMGVQZMFDE-UHFFFAOYSA-N
Smiles	O=C(CC#N)OCCCCOC(=O)CC#N
InChI	InChI=1S/C10H12N2O4/c11-5-3-9(13)15-7-1-2-8-16-10(14)4-6-12/h1-4,7-8H2

InChI Key

PKRAUMGVQZMFDE-UHFFFAOYSA-N

Smiles

O=C(CC#N)OCCCCOC(=O)CC#N

InChI

InChI=1S/C10H12N2O4/c11-5-3-9(13)15-7-1-2-8-16-10(14)4-6-12/h1-4,7-8H2

Property Name	Value
Molecular Formula	C10H12N2O4
Molecular Weight	224.08
AlogP	0.68
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	100.18
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H12N2O4

Molecular Weight

224.08

AlogP

0.68

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

100.18

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	42270-85-9
NORMAN SUSDAT
PubChem	96362
ChemSpider	86986.0

Resources

Reference

CAS NUMBER

42270-85-9

NORMAN SUSDAT

PubChem

96362

ChemSpider

86986.0

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

1,4-BUTANEDIYL BIS(CYANOACETATE)

Structure

Physicochemical Descriptors

Cross References