EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EK18N93FQB
EPA CompTox	DTXSID8032592

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EK18N93FQB

EPA CompTox

DTXSID8032592


InChI Key	BHZWBQPHPLFZSV-UHFFFAOYSA-N
Smiles	CCCCCCC(=O)Oc1c(Br)cc(cc1Br)C#N
InChI	InChI=1S/C14H15Br2NO2/c1-2-3-4-5-6-13(18)19-14-11(15)7-10(9-17)8-12(14)16/h7-8H,2-6H2,1H3

InChI Key

BHZWBQPHPLFZSV-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C14H15Br2NO2/c1-2-3-4-5-6-13(18)19-14-11(15)7-10(9-17)8-12(14)16/h7-8H,2-6H2,1H3

Property Name	Value
Molecular Formula	C14H15Br2N1O2
Molecular Weight	386.95
AlogP	4.96
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	50.09
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H15Br2N1O2

Molecular Weight

386.95

AlogP

4.96

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

50.09

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	56634-95-8
NORMAN SUSDAT
FDA SRS	EK18N93FQB
PubChem	62119
ChemSpider	55954.0

Resources

Reference

CAS NUMBER

56634-95-8

NORMAN SUSDAT

FDA SRS

EK18N93FQB

PubChem

62119

ChemSpider

55954.0

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 HEPTANOATE

Structure

Physicochemical Descriptors

Cross References