EcoDrugPlus


Keyword(s):	Industrial Chemicals
Molecule Category	Free-form
UNII	8YGN0Y942M
EPA CompTox	DTXSID9044459

Keyword(s):

Industrial Chemicals

Molecule Category

Free-form

UNII

8YGN0Y942M

EPA CompTox

DTXSID9044459


InChI Key	FRPHFZCDPYBUAU-UHFFFAOYSA-N
Smiles	Cc1c(Br)c(O)c(Br)cc1C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1C
InChI	InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3

InChI Key

FRPHFZCDPYBUAU-UHFFFAOYSA-N

Smiles

Cc1c(Br)c(O)c(Br)cc1C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1C

InChI

InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3

Property Name	Value
Molecular Formula	C21H14Br4O5S1
Molecular Weight	693.73
AlogP	6.78
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	83.83
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C21H14Br4O5S1

Molecular Weight

693.73

AlogP

6.78

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

83.83

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	76-60-8
NORMAN SUSDAT
FDA SRS	8YGN0Y942M
PubChem	6451
ChemSpider	6209.0

Resources

Reference

CAS NUMBER

76-60-8

NORMAN SUSDAT

FDA SRS

8YGN0Y942M

PubChem

6451

ChemSpider

6209.0

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

BROMCRESOL GREEN

Structure

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