EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q29UM2QW7C
EPA CompTox	DTXSID4061547

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q29UM2QW7C

EPA CompTox

DTXSID4061547


InChI Key	BPWYNWSOQOXOPI-UHFFFAOYSA-N
Smiles	COc1cc(OC)c(Br)c(OC)c1
InChI	InChI=1S/C9H11BrO3/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5H,1-3H3

InChI Key

BPWYNWSOQOXOPI-UHFFFAOYSA-N

Smiles

COc1cc(OC)c(Br)c(OC)c1

InChI

InChI=1S/C9H11BrO3/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5H,1-3H3

Property Name	Value
Molecular Formula	C9H11Br1O3
Molecular Weight	245.99
AlogP	2.47
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	27.69
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H11Br1O3

Molecular Weight

245.99

AlogP

2.47

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

27.69

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	1131-40-4
NORMAN SUSDAT
FDA SRS	Q29UM2QW7C
PubChem	70802
ChemSpider	63967.0

Resources

Reference

CAS NUMBER

1131-40-4

NORMAN SUSDAT

FDA SRS

Q29UM2QW7C

PubChem

70802

ChemSpider

63967.0

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...

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Last update: Monday, 3 November 2025

2-BROMO-1,3,5-TRIMETHOXYBENZENE

Structure

Physicochemical Descriptors

Cross References