EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YDR69X9Q9M

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YDR69X9Q9M


InChI Key	CMYCCJYVZIMDFU-UHFFFAOYSA-N
Smiles	CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C
InChI	InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3

InChI Key

CMYCCJYVZIMDFU-UHFFFAOYSA-N

Smiles

CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C

InChI

InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3

Property Name	Value
Molecular Formula	C23H27Br1F1N1O2
Molecular Weight	447.12
AlogP	5.88
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	29.54
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C23H27Br1F1N1O2

Molecular Weight

447.12

AlogP

5.88

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

29.54

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	161582-11-2
NORMAN SUSDAT
FDA SRS	YDR69X9Q9M
PubChem	1949
ChemSpider	1873.0

Resources

Reference

CAS NUMBER

161582-11-2

NORMAN SUSDAT

FDA SRS

YDR69X9Q9M

PubChem

1949

ChemSpider

1873.0

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

RO 48-8071

Structure

Physicochemical Descriptors

Cross References