EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CH7D55G2EJ

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CH7D55G2EJ


InChI Key	AJPBEWRTHGLNRQ-UHFFFAOYSA-N
Smiles	O=C(OCC)C(Br)CCCCCCCCC
InChI	InChI=1/C13H25BrO2/c1-3-5-6-7-8-9-10-11-12(14)13(15)16-4-2/h12H,3-11H2,1-2H3

InChI Key

AJPBEWRTHGLNRQ-UHFFFAOYSA-N

Smiles

O=C(OCC)C(Br)CCCCCCCCC

InChI

InChI=1/C13H25BrO2/c1-3-5-6-7-8-9-10-11-12(14)13(15)16-4-2/h12H,3-11H2,1-2H3

Property Name	Value
Molecular Formula	C13H25BrO2
Molecular Weight	292.1
AlogP	4.45
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	26.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H25BrO2

Molecular Weight

292.1

AlogP

4.45

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	5445-40-9
NORMAN SUSDAT
FDA SRS	CH7D55G2EJ
PubChem	95582

Resources

Reference

CAS NUMBER

5445-40-9

NORMAN SUSDAT

FDA SRS

CH7D55G2EJ

PubChem

95582

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

ETHYL 2-BROMOUNDECANOATE

Structure

Physicochemical Descriptors

Cross References