EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T95LXQ529V
EPA CompTox	DTXSID70883468

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T95LXQ529V

EPA CompTox

DTXSID70883468


InChI Key	LYAGBKGGYRLVTR-UHFFFAOYSA-N
Smiles	O=C(C=1C=CC=CC1)C(Br)C(Br)C=2C=CC=CC2
InChI	InChI=1/C15H12Br2O/c16-13(11-7-3-1-4-8-11)14(17)15(18)12-9-5-2-6-10-12/h1-10,13-14H

InChI Key

LYAGBKGGYRLVTR-UHFFFAOYSA-N

Smiles

O=C(C=1C=CC=CC1)C(Br)C(Br)C=2C=CC=CC2

InChI

InChI=1/C15H12Br2O/c16-13(11-7-3-1-4-8-11)14(17)15(18)12-9-5-2-6-10-12/h1-10,13-14H

Property Name	Value
Molecular Formula	C15H12Br2O
Molecular Weight	365.93
AlogP	4.77
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	17.07
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H12Br2O

Molecular Weight

365.93

AlogP

4.77

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

17.07

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	611-91-6
NORMAN SUSDAT
FDA SRS	T95LXQ529V
PubChem	95342

Resources

Reference

CAS NUMBER

611-91-6

NORMAN SUSDAT

FDA SRS

T95LXQ529V

PubChem

95342

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

2,3-DIBROMO-3-PHENYLPROPIOPHENONE

Structure

Physicochemical Descriptors

Cross References