EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	45Z7GJQ7T4
EPA CompTox	DTXSID20232604

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

45Z7GJQ7T4

EPA CompTox

DTXSID20232604


InChI Key	LBAHSLRQMFWHLF-UHFFFAOYSA-N
Smiles	COC(=O)c1c[nH]c(=S)n1c1ccccc1
InChI	InChI=1S/C11H10N2O2S/c1-15-10(14)9-7-12-11(16)13(9)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,16)

InChI Key

LBAHSLRQMFWHLF-UHFFFAOYSA-N

Smiles

COC(=O)c1c[nH]c(=S)n1c1ccccc1

InChI

InChI=1S/C11H10N2O2S/c1-15-10(14)9-7-12-11(16)13(9)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,16)

Property Name	Value
Molecular Formula	C11H10N2O2S1
Molecular Weight	234.05
AlogP	1.95
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	44.12
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H10N2O2S1

Molecular Weight

234.05

AlogP

1.95

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

44.12

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	83763-09-1
NORMAN SUSDAT
FDA SRS	45Z7GJQ7T4
PubChem	3034542
ChemSpider	2298982.0

Resources

Reference

CAS NUMBER

83763-09-1

NORMAN SUSDAT

FDA SRS

45Z7GJQ7T4

PubChem

3034542

ChemSpider

2298982.0

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-PHENYL-2-THIOXO-1H-IMIDAZOLE-4-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References