EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A93UD3BRB9
EPA CompTox	DTXSID60240829

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A93UD3BRB9

EPA CompTox

DTXSID60240829


InChI Key	AZJYAGGEGMHNBK-UHFFFAOYSA-N
Smiles	CC(C)OC(=O)n1c(=S)n(C(=O)OC(C)C)c2c1cccc2
InChI	InChI=1S/C15H18N2O4S/c1-9(2)20-14(18)16-11-7-5-6-8-12(11)17(13(16)22)15(19)21-10(3)4/h5-10H,1-4H3

InChI Key

AZJYAGGEGMHNBK-UHFFFAOYSA-N

Smiles

CC(C)OC(=O)n1c(=S)n(C(=O)OC(C)C)c2c1cccc2

InChI

InChI=1S/C15H18N2O4S/c1-9(2)20-14(18)16-11-7-5-6-8-12(11)17(13(16)22)15(19)21-10(3)4/h5-10H,1-4H3

Property Name	Value
Molecular Formula	C15H18N2O4S1
Molecular Weight	322.1
AlogP	3.96
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	2.0
Polar Surface Area	62.46
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H18N2O4S1

Molecular Weight

322.1

AlogP

3.96

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

2.0

Polar Surface Area

62.46

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	94158-31-3
NORMAN SUSDAT
FDA SRS	A93UD3BRB9
PubChem	3023807
ChemSpider	21166961.0

Resources

Reference

CAS NUMBER

94158-31-3

NORMAN SUSDAT

FDA SRS

A93UD3BRB9

PubChem

3023807

ChemSpider

21166961.0

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

BISISOPROPYL 2-THIOXO-1H-BENZIMIDAZOLE-1,3(2H)-DICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References