EcoDrugPlus


Keyword(s):	Industrial Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID20897414

Keyword(s):

Industrial Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID20897414


InChI Key	LOKHDMBPIHPTHW-UHFFFAOYSA-N
Smiles	O=C1OC(C2=C(Cl)C=C(O)C(=C2Cl)S(=O)(=O)O)(C3=C(Cl)C=C(O)C(=C3Cl)S(=O)(=O)O)C=4C(Br)=C(Br)C(Br)=C(Br)C14
InChI	InChI=1/C20H6Br4Cl4O10S2/c21-11-7-10(12(22)14(24)13(11)23)20(38-19(7)31,8-3(25)1-5(29)17(15(8)27)39(32,33)34)9-4(26)2-6(30)18(16(9)28)40(35,36)37/h1-2,29-30H,(H,32,33,34)(H,35,36,37)

InChI Key

LOKHDMBPIHPTHW-UHFFFAOYSA-N

Smiles

O=C1OC(C2=C(Cl)C=C(O)C(=C2Cl)S(=O)(=O)O)(C3=C(Cl)C=C(O)C(=C3Cl)S(=O)(=O)O)C=4C(Br)=C(Br)C(Br)=C(Br)C14

InChI

InChI=1/C20H6Br4Cl4O10S2/c21-11-7-10(12(22)14(24)13(11)23)20(38-19(7)31,8-3(25)1-5(29)17(15(8)27)39(32,33)34)9-4(26)2-6(30)18(16(9)28)40(35,36)37/h1-2,29-30H,(H,32,33,34)(H,35,36,37)

Property Name	Value
Molecular Formula	C20H6Br4Cl4O10S2
Molecular Weight	925.49
AlogP	7.72
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	175.5
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C20H6Br4Cl4O10S2

Molecular Weight

925.49

AlogP

7.72

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

175.5

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	93858-94-7
NORMAN SUSDAT
PubChem	56843775

Resources

Reference

CAS NUMBER

93858-94-7

NORMAN SUSDAT

PubChem

56843775

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

3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS[2,4-DICHLORO-6-HYDROXYBENZENESULPHONIC] ACID

Structure

Physicochemical Descriptors

Cross References