EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R8L0T98P0J
EPA CompTox	DTXSID10153435

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R8L0T98P0J

EPA CompTox

DTXSID10153435


InChI Key	TUMWSYRTKGBCAG-UHFFFAOYSA-N
Smiles	OC(=O)CN1CSC(=S)N(C1)Cc2ccccc2;[Na+].[O-]C(=O)CN1CSC(=S)N(C1)Cc2ccccc2
InChI	InChI=1S/C12H14N2O2S2/c15-11(16)7-13-8-14(12(17)18-9-13)6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,16)

InChI Key

TUMWSYRTKGBCAG-UHFFFAOYSA-N

Smiles

OC(=O)CN1CSC(=S)N(C1)Cc2ccccc2;[Na+].[O-]C(=O)CN1CSC(=S)N(C1)Cc2ccccc2

InChI

InChI=1S/C12H14N2O2S2/c15-11(16)7-13-8-14(12(17)18-9-13)6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,16)

Property Name	Value
Molecular Formula	C12H14N2O2S2
Molecular Weight	282.05
AlogP	1.82
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	43.78
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H14N2O2S2

Molecular Weight

282.05

AlogP

1.82

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

43.78

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	1219-77-8
NORMAN SUSDAT
FDA SRS	R8L0T98P0J

Resources

Reference

CAS NUMBER

1219-77-8

NORMAN SUSDAT

FDA SRS

R8L0T98P0J

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

BENSULDAZIC ACID

Structure

Physicochemical Descriptors

Cross References