EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UT9YIO537F
EPA CompTox	DTXSID0038831

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UT9YIO537F

EPA CompTox

DTXSID0038831


InChI Key	SGLKIEOMYXTGBH-UHFFFAOYSA-N
Smiles	COCCOC(=O)CC#N
InChI	InChI=1S/C6H9NO3/c1-9-4-5-10-6(8)2-3-7/h2,4-5H2,1H3

InChI Key

SGLKIEOMYXTGBH-UHFFFAOYSA-N

Smiles

COCCOC(=O)CC#N

InChI

InChI=1S/C6H9NO3/c1-9-4-5-10-6(8)2-3-7/h2,4-5H2,1H3

Property Name	Value
Molecular Formula	C6H9N1O3
Molecular Weight	143.06
AlogP	0.09
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	59.32
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C6H9N1O3

Molecular Weight

143.06

AlogP

0.09

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

59.32

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	10258-54-5
NORMAN SUSDAT
FDA SRS	UT9YIO537F
PubChem	25106
ChemSpider	23453.0

Resources

Reference

CAS NUMBER

10258-54-5

NORMAN SUSDAT

FDA SRS

UT9YIO537F

PubChem

25106

ChemSpider

23453.0

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-METHOXYETHYL CYANOACETATE

Structure

Physicochemical Descriptors

Cross References