EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RP072ZQ00E
EPA CompTox	DTXSID1049354

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RP072ZQ00E

EPA CompTox

DTXSID1049354


InChI Key	YYKBWYBUCFHYPR-UHFFFAOYSA-N
Smiles	OC(=O)CCCCCCCCCCCBr
InChI	InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)

InChI Key

YYKBWYBUCFHYPR-UHFFFAOYSA-N

Smiles

OC(=O)CCCCCCCCCCCBr

InChI

InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)

Property Name	Value
Molecular Formula	C12H23Br1O2
Molecular Weight	278.09
AlogP	4.37
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	37.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H23Br1O2

Molecular Weight

278.09

AlogP

4.37

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

37.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	73367-80-3
NORMAN SUSDAT
FDA SRS	RP072ZQ00E
PubChem	175468
ChemSpider	152887.0

Resources

Reference

CAS NUMBER

73367-80-3

NORMAN SUSDAT

FDA SRS

RP072ZQ00E

PubChem

175468

ChemSpider

152887.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

12-BROMODODECANOIC ACID

Structure

Physicochemical Descriptors

Cross References