EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y75Q7B8EAE
EPA CompTox	DTXSID2061561

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y75Q7B8EAE

EPA CompTox

DTXSID2061561


InChI Key	YYYOQURZQWIILK-UHFFFAOYSA-N
Smiles	Nc1ccccc1SSc1c(N)cccc1
InChI	InChI=1S/C12H12N2S2/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8H,13-14H2

InChI Key

YYYOQURZQWIILK-UHFFFAOYSA-N

Smiles

Nc1ccccc1SSc1c(N)cccc1

InChI

InChI=1S/C12H12N2S2/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8H,13-14H2

Property Name	Value
Molecular Formula	C12H12N2S2
Molecular Weight	248.04
AlogP	3.65
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	52.04
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H12N2S2

Molecular Weight

248.04

AlogP

3.65

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

52.04

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1141-88-4
NORMAN SUSDAT
FDA SRS	Y75Q7B8EAE
PubChem	14358
ChemSpider	13719.0

Resources

Reference

CAS NUMBER

1141-88-4

NORMAN SUSDAT

FDA SRS

Y75Q7B8EAE

PubChem

14358

ChemSpider

13719.0

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

BENZENAMINE, 2,2'-DITHIOBIS-

Structure

Physicochemical Descriptors

Cross References