EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	547O0VDK3Z
EPA CompTox	DTXSID00912013

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

547O0VDK3Z

EPA CompTox

DTXSID00912013


InChI Key	SYCYJNHKNPPDAT-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(O)c1ccc(C(O)=O)c(Cl)c1
InChI	InChI=1S/C25H41ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)21-18-19-22(25(28)29)23(26)20-21/h18-20,24,27H,2-17H2,1H3,(H,28,29)

InChI Key

SYCYJNHKNPPDAT-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(O)c1ccc(C(O)=O)c(Cl)c1

InChI

InChI=1S/C25H41ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)21-18-19-22(25(28)29)23(26)20-21/h18-20,24,27H,2-17H2,1H3,(H,28,29)

Property Name	Value
Molecular Formula	C25H41Cl1O3
Molecular Weight	424.27
AlogP	8.33
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	57.53
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C25H41Cl1O3

Molecular Weight

424.27

AlogP

8.33

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

57.53

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	111149-90-7
NORMAN SUSDAT
FDA SRS	547O0VDK3Z

Resources

Reference

CAS NUMBER

111149-90-7

NORMAN SUSDAT

FDA SRS

547O0VDK3Z

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

LODELABEN

Structure

Physicochemical Descriptors

Cross References