EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	9H400WTE52
EPA CompTox	DTXSID5064209

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

9H400WTE52

EPA CompTox

DTXSID5064209


InChI Key	ZZUQWNYNSKJLPI-UHFFFAOYSA-N
Smiles	OC(=O)CSc1nc2c(s1)cccc2
InChI	InChI=1S/C9H7NO2S2/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12)

InChI Key

ZZUQWNYNSKJLPI-UHFFFAOYSA-N

Smiles

OC(=O)CSc1nc2c(s1)cccc2

InChI

InChI=1S/C9H7NO2S2/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12)

Property Name	Value
Molecular Formula	C9H7N1O2S2
Molecular Weight	224.99
AlogP	2.47
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	50.19
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H7N1O2S2

Molecular Weight

224.99

AlogP

2.47

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

50.19

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	6295-57-4
NORMAN SUSDAT
FDA SRS	9H400WTE52
PubChem	80525
ChemSpider	72724.0

Resources

Reference

CAS NUMBER

6295-57-4

NORMAN SUSDAT

FDA SRS

9H400WTE52

PubChem

80525

ChemSpider

72724.0

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

ACETIC ACID, (2-BENZOTHIAZOLYLTHIO)-

Structure

Physicochemical Descriptors

Cross References