EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O4TXV8A656
EPA CompTox	DTXSID2044925

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O4TXV8A656

EPA CompTox

DTXSID2044925


InChI Key	NYCBYBDDECLFPE-UHFFFAOYSA-N
Smiles	Brc1ccc(cc1)C(=O)C(=O)c1ccc(Br)cc1
InChI	InChI=1S/C14H8Br2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H

InChI Key

NYCBYBDDECLFPE-UHFFFAOYSA-N

Smiles

Brc1ccc(cc1)C(=O)C(=O)c1ccc(Br)cc1

InChI

InChI=1S/C14H8Br2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H

Property Name	Value
Molecular Formula	C14H8Br2O2
Molecular Weight	365.89
AlogP	4.28
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	34.14
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H8Br2O2

Molecular Weight

365.89

AlogP

4.28

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

34.14

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	35578-47-3
NORMAN SUSDAT
FDA SRS	O4TXV8A656
PubChem	96430
ChemSpider	87051.0

Resources

Reference

CAS NUMBER

35578-47-3

NORMAN SUSDAT

FDA SRS

O4TXV8A656

PubChem

96430

ChemSpider

87051.0

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

4,4'-DIBROMOBENZIL

Structure

Physicochemical Descriptors

Cross References