EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9HL5XAW9SK
EPA CompTox	DTXSID7023932

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9HL5XAW9SK

EPA CompTox

DTXSID7023932


InChI Key	DQKWXTIYGWPGOO-UHFFFAOYSA-N
Smiles	CCCCCCCC(=O)Oc1c(Br)cc(cc1Br)C#N
InChI	InChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3

InChI Key

DQKWXTIYGWPGOO-UHFFFAOYSA-N

Smiles

CCCCCCCC(=O)Oc1c(Br)cc(cc1Br)C#N

InChI

InChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3

Property Name	Value
Molecular Formula	C15H17Br2N1O2
Molecular Weight	400.96
AlogP	5.35
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	50.09
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H17Br2N1O2

Molecular Weight

400.96

AlogP

5.35

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

50.09

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	1689-99-2
NORMAN SUSDAT
FDA SRS	9HL5XAW9SK
PubChem	15533
ChemSpider	14777.0

Resources

Reference

CAS NUMBER

1689-99-2

NORMAN SUSDAT

FDA SRS

9HL5XAW9SK

PubChem

15533

ChemSpider

14777.0

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, 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

BROMOXYNIL OCTANOATE

Structure

Physicochemical Descriptors

Cross References