EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MQQ62YW3Z6
EPA CompTox	DTXSID60230841

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MQQ62YW3Z6

EPA CompTox

DTXSID60230841


InChI Key	BPUAQNKWCBCCAA-UHFFFAOYSA-N
Smiles	Oc1c2C(=O)c3c(cccc3)C(=O)c2c(O)c(Br)c1
InChI	InChI=1S/C14H7BrO4/c15-8-5-9(16)10-11(14(8)19)13(18)7-4-2-1-3-6(7)12(10)17/h1-5,16,19H

InChI Key

BPUAQNKWCBCCAA-UHFFFAOYSA-N

Smiles

Oc1c2C(=O)c3c(cccc3)C(=O)c2c(O)c(Br)c1

InChI

InChI=1S/C14H7BrO4/c15-8-5-9(16)10-11(14(8)19)13(18)7-4-2-1-3-6(7)12(10)17/h1-5,16,19H

Property Name	Value
Molecular Formula	C14H7Br1O4
Molecular Weight	317.95
AlogP	2.64
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	74.6
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H7Br1O4

Molecular Weight

317.95

AlogP

2.64

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

74.6

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	81-52-7
NORMAN SUSDAT
FDA SRS	MQQ62YW3Z6
PubChem	66481
ChemSpider	59852.0

Resources

Reference

CAS NUMBER

81-52-7

NORMAN SUSDAT

FDA SRS

MQQ62YW3Z6

PubChem

66481

ChemSpider

59852.0

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

2-BROMO-1,4-DIHYDROXYANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References