EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BTG6F5YD7S
EPA CompTox	DTXSID40233911

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BTG6F5YD7S

EPA CompTox

DTXSID40233911


InChI Key	OQXYDDOXOUGYNX-UHFFFAOYSA-N
Smiles	Brc1c(Br)c(Br)c(Nc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br
InChI	InChI=1S/C12HBr10N/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22/h23H

InChI Key

OQXYDDOXOUGYNX-UHFFFAOYSA-N

Smiles

Brc1c(Br)c(Br)c(Nc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br

InChI

InChI=1S/C12HBr10N/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22/h23H

Property Name	Value
Molecular Formula	C12H1Br10N1
Molecular Weight	948.19
AlogP	11.06
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	12.03
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C12H1Br10N1

Molecular Weight

948.19

AlogP

11.06

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

12.03

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	84852-54-0
NORMAN SUSDAT
FDA SRS	BTG6F5YD7S
PubChem	3020177
ChemSpider	2287143.0

Resources

Reference

CAS NUMBER

84852-54-0

NORMAN SUSDAT

FDA SRS

BTG6F5YD7S

PubChem

3020177

ChemSpider

2287143.0

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

PENTABROMO-N-(PENTABROMOPHENYL)ANILINE

Structure

Physicochemical Descriptors

Cross References