EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SQ732R1YH1
EPA CompTox	DTXSID00862120

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SQ732R1YH1

EPA CompTox

DTXSID00862120


InChI Key	FJWGRXKOBIVTFA-UHFFFAOYSA-N
Smiles	O=C(O)C(Br)C(Br)C(=O)O
InChI	InChI=1/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)

InChI Key

FJWGRXKOBIVTFA-UHFFFAOYSA-N

Smiles

O=C(O)C(Br)C(Br)C(=O)O

InChI

InChI=1/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)

Property Name	Value
Molecular Formula	C4H4Br2O4
Molecular Weight	273.85
AlogP	0.68
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	74.6
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C4H4Br2O4

Molecular Weight

273.85

AlogP

0.68

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

74.6

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	526-78-3
NORMAN SUSDAT
FDA SRS	SQ732R1YH1
PubChem	95324

Resources

Reference

CAS NUMBER

526-78-3

NORMAN SUSDAT

FDA SRS

SQ732R1YH1

PubChem

95324

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-DIBROMOSUCCINIC ACID

Structure

Physicochemical Descriptors

Cross References