EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6PL3DO2B30
EPA CompTox	DTXSID5046225

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6PL3DO2B30

EPA CompTox

DTXSID5046225


InChI Key	RPAJWWXZIQJVJF-UHFFFAOYSA-N
Smiles	Oc1c(Cl)cc(Cl)cc1S(=O)c1c(O)c(Cl)cc(Cl)c1
InChI	InChI=1S/C12H6Cl4O3S/c13-5-1-7(15)11(17)9(3-5)20(19)10-4-6(14)2-8(16)12(10)18/h1-4,17-18H

InChI Key

RPAJWWXZIQJVJF-UHFFFAOYSA-N

Smiles

Oc1c(Cl)cc(Cl)cc1S(=O)c1c(O)c(Cl)cc(Cl)c1

InChI

InChI=1S/C12H6Cl4O3S/c13-5-1-7(15)11(17)9(3-5)20(19)10-4-6(14)2-8(16)12(10)18/h1-4,17-18H

Property Name	Value
Molecular Formula	C12H6Cl4O3S1
Molecular Weight	369.88
AlogP	4.88
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	57.53
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H6Cl4O3S1

Molecular Weight

369.88

AlogP

4.88

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

57.53

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	844-26-8
NORMAN SUSDAT
FDA SRS	6PL3DO2B30
PubChem	68939
ChemSpider	62164.0

Resources

Reference

CAS NUMBER

844-26-8

NORMAN SUSDAT

FDA SRS

6PL3DO2B30

PubChem

68939

ChemSpider

62164.0

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

BITHIONOLOXIDE

Structure

Physicochemical Descriptors

Cross References