EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3NNZ80D8EJ
EPA CompTox	DTXSID40215858

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3NNZ80D8EJ

EPA CompTox

DTXSID40215858


InChI Key	GLDBPELSAPUAFU-UHFFFAOYSA-N
Smiles	OS(=O)(=O)CC(Cl)=C(Cl)Cl
InChI	InChI=1S/C3H3Cl3O3S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,7,8,9)

InChI Key

GLDBPELSAPUAFU-UHFFFAOYSA-N

Smiles

OS(=O)(=O)CC(Cl)=C(Cl)Cl

InChI

InChI=1S/C3H3Cl3O3S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,7,8,9)

Property Name	Value
Molecular Formula	C3H3Cl3O3S1
Molecular Weight	223.89
AlogP	1.76
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	54.37
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C3H3Cl3O3S1

Molecular Weight

223.89

AlogP

1.76

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

54.37

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	65600-62-6
NORMAN SUSDAT
FDA SRS	3NNZ80D8EJ
PubChem	6455164
ChemSpider	4957439.0

Resources

Reference

CAS NUMBER

65600-62-6

NORMAN SUSDAT

FDA SRS

3NNZ80D8EJ

PubChem

6455164

ChemSpider

4957439.0

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

2,3,3-TRICHLORO-2-PROPENESULFONIC ACID

Structure

Physicochemical Descriptors

Cross References