EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7XFQ5J4MM9
EPA CompTox	DTXSID80226968

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7XFQ5J4MM9

EPA CompTox

DTXSID80226968


InChI Key	FWTOEPHWNFXPPZ-UHFFFAOYSA-N
Smiles	COC(=O)c1c[nH]c(=S)n1Cc1ccccc1
InChI	InChI=1S/C12H12N2O2S/c1-16-11(15)10-7-13-12(17)14(10)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,13,17)

InChI Key

FWTOEPHWNFXPPZ-UHFFFAOYSA-N

Smiles

COC(=O)c1c[nH]c(=S)n1Cc1ccccc1

InChI

InChI=1S/C12H12N2O2S/c1-16-11(15)10-7-13-12(17)14(10)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,13,17)

Property Name	Value
Molecular Formula	C12H12N2O2S1
Molecular Weight	248.06
AlogP	2.01
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	44.12
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H12N2O2S1

Molecular Weight

248.06

AlogP

2.01

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

44.12

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	76075-15-5
NORMAN SUSDAT
FDA SRS	7XFQ5J4MM9
PubChem	1549704
ChemSpider	1266523.0

Resources

Reference

CAS NUMBER

76075-15-5

NORMAN SUSDAT

FDA SRS

7XFQ5J4MM9

PubChem

1549704

ChemSpider

1266523.0

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

METHYL 2,3-DIHYDRO-3-(PHENYLMETHYL)-2-THIOXO-1H-IMIDAZOLE-4-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References