EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7EI4G5X28Z
EPA CompTox	DTXSID0037734

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7EI4G5X28Z

EPA CompTox

DTXSID0037734


InChI Key	DPRAYRYQQAXQPE-UHFFFAOYNA-N
Smiles	CCCCCCCCCCCCCCC(Br)C(=O)O
InChI	InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)/t15-/m1/s1

InChI Key

DPRAYRYQQAXQPE-UHFFFAOYNA-N

Smiles

CCCCCCCCCCCCCCC(Br)C(=O)O

InChI

InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)/t15-/m1/s1

Property Name	Value
Molecular Formula	C16H31Br1O2
Molecular Weight	334.15
AlogP	5.93
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	37.3
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H31Br1O2

Molecular Weight

334.15

AlogP

5.93

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

37.3

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	18263-25-7
NORMAN SUSDAT
FDA SRS	7EI4G5X28Z
ChemSpider	74138.0

Resources

Reference

CAS NUMBER

18263-25-7

NORMAN SUSDAT

FDA SRS

7EI4G5X28Z

ChemSpider

74138.0

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

2-BROMOHEXADECANOIC ACID

Structure

Physicochemical Descriptors

Cross References