EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R8LEL63KU6
EPA CompTox	DTXSID80178610

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R8LEL63KU6

EPA CompTox

DTXSID80178610


InChI Key	HOXMUFDZGGNNEA-UHFFFAOYSA-N
Smiles	CCOC(=O)c1c(C)c(C#N)c(NC(=O)C)s1
InChI	InChI=1S/C11H12N2O3S/c1-4-16-11(15)9-6(2)8(5-12)10(17-9)13-7(3)14/h4H2,1-3H3,(H,13,14)

InChI Key

HOXMUFDZGGNNEA-UHFFFAOYSA-N

Smiles

CCOC(=O)c1c(C)c(C#N)c(NC(=O)C)s1

InChI

InChI=1S/C11H12N2O3S/c1-4-16-11(15)9-6(2)8(5-12)10(17-9)13-7(3)14/h4H2,1-3H3,(H,13,14)

Property Name	Value
Molecular Formula	C11H12N2O3S1
Molecular Weight	252.06
AlogP	2.71
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	82.68
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H12N2O3S1

Molecular Weight

252.06

AlogP

2.71

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

82.68

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	23903-49-3
NORMAN SUSDAT
FDA SRS	R8LEL63KU6
PubChem	90296
ChemSpider	81520.0

Resources

Reference

CAS NUMBER

23903-49-3

NORMAN SUSDAT

FDA SRS

R8LEL63KU6

PubChem

90296

ChemSpider

81520.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ETHYL 5-ACETAMIDO-4-CYANO-3-METHYLTHENOATE

Structure

Physicochemical Descriptors

Cross References