EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6CHG505391
EPA CompTox	DTXSID10276693

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6CHG505391

EPA CompTox

DTXSID10276693


InChI Key	MLHFXOOXBZMGSH-UHFFFAOYSA-N
Smiles	Brc1ccc(cc1)C(Cn2ccnc2)c3ccccc3
InChI	InChI=1S/C17H15BrN2/c18-16-8-6-15(7-9-16)17(12-20-11-10-19-13-20)14-4-2-1-3-5-14/h1-11,13,17H,12H2

InChI Key

MLHFXOOXBZMGSH-UHFFFAOYSA-N

Smiles

Brc1ccc(cc1)C(Cn2ccnc2)c3ccccc3

InChI

InChI=1S/C17H15BrN2/c18-16-8-6-15(7-9-16)17(12-20-11-10-19-13-20)14-4-2-1-3-5-14/h1-11,13,17H,12H2

Property Name	Value
Molecular Formula	C17H15Br1N2
Molecular Weight	326.04
AlogP	4.48
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	17.82
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H15Br1N2

Molecular Weight

326.04

AlogP

4.48

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

17.82

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	118528-04-4
NORMAN SUSDAT
FDA SRS	6CHG505391

Resources

Reference

CAS NUMBER

118528-04-4

NORMAN SUSDAT

FDA SRS

6CHG505391

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

BROLACONAZOLE

Structure

Physicochemical Descriptors

Cross References