EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2Y70F6K03F
EPA CompTox	DTXSID9046287

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2Y70F6K03F

EPA CompTox

DTXSID9046287


InChI Key	YBUXKQSCKVQATK-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1
InChI	InChI=1S/C12H12N2O2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H,13H2

InChI Key

YBUXKQSCKVQATK-UHFFFAOYSA-N

Smiles

Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1

InChI

InChI=1S/C12H12N2O2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H,13H2

Property Name	Value
Molecular Formula	C12H12N2O2S1
Molecular Weight	248.06
AlogP	2.07
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	72.19
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H12N2O2S1

Molecular Weight

248.06

AlogP

2.07

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

72.19

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	127-77-5
NORMAN SUSDAT
FDA SRS	2Y70F6K03F
PubChem	31390
ChemSpider	29121.0

Resources

Reference

CAS NUMBER

127-77-5

NORMAN SUSDAT

FDA SRS

2Y70F6K03F

PubChem

31390

ChemSpider

29121.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SULFABENZ

Structure

Physicochemical Descriptors

Cross References