EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	73LG72M4LV
EPA CompTox	DTXSID30226039

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

73LG72M4LV

EPA CompTox

DTXSID30226039


InChI Key	ZINCPWWBSRSXBH-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(=O)OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Br)cc1
InChI	InChI=1S/C31H41BrFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3

InChI Key

ZINCPWWBSRSXBH-UHFFFAOYSA-N

Smiles

CCCCCCCCCC(=O)OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Br)cc1

InChI

InChI=1S/C31H41BrFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3

Property Name	Value
Molecular Formula	C31H41Br1F1N1O3
Molecular Weight	573.23
AlogP	8.23
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	15.0
Polar Surface Area	46.61
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C31H41Br1F1N1O3

Molecular Weight

573.23

AlogP

8.23

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

15.0

Polar Surface Area

46.61

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	75067-66-2
NORMAN SUSDAT
FDA SRS	73LG72M4LV
PubChem	156321
ChemSpider	137658.0

Resources

Reference

CAS NUMBER

75067-66-2

NORMAN SUSDAT

FDA SRS

73LG72M4LV

PubChem

156321

ChemSpider

137658.0

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

BROMPERIDOL DECANOATE

Structure

Physicochemical Descriptors

Cross References