EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S8DW4Z2Q6A
EPA CompTox	DTXSID30240210

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S8DW4Z2Q6A

EPA CompTox

DTXSID30240210


InChI Key	VOPSSNOIPOBPFI-UHFFFAOYSA-N
Smiles	NC(=O)c1c(Sc2c(cccc2)C(=O)N)cccc1
InChI	InChI=1S/C14H12N2O2S/c15-13(17)9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)14(16)18/h1-8H,(H2,15,17)(H2,16,18)

InChI Key

VOPSSNOIPOBPFI-UHFFFAOYSA-N

Smiles

NC(=O)c1c(Sc2c(cccc2)C(=O)N)cccc1

InChI

InChI=1S/C14H12N2O2S/c15-13(17)9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)14(16)18/h1-8H,(H2,15,17)(H2,16,18)

Property Name	Value
Molecular Formula	C14H12N2O2S1
Molecular Weight	272.06
AlogP	3.6
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	88.16
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H12N2O2S1

Molecular Weight

272.06

AlogP

3.6

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

88.16

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	94006-26-5
NORMAN SUSDAT
FDA SRS	S8DW4Z2Q6A
PubChem	99686
ChemSpider	90062.0

Resources

Reference

CAS NUMBER

94006-26-5

NORMAN SUSDAT

FDA SRS

S8DW4Z2Q6A

PubChem

99686

ChemSpider

90062.0

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

2,2'-THIOBIS(BENZAMIDE)

Structure

Physicochemical Descriptors

Cross References