EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M9K14Z7S3L
EPA CompTox	DTXSID00957242

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M9K14Z7S3L

EPA CompTox

DTXSID00957242


InChI Key	XEBSDNCEYSPGIU-UHFFFAOYSA-N
Smiles	O=C1OC=2C=CC=CC2C(O)=C1C(C3=CC=C(C=C3)CCCl)CCC
InChI	InChI=1/C21H21ClO3/c1-2-5-16(15-10-8-14(9-11-15)12-13-22)19-20(23)17-6-3-4-7-18(17)25-21(19)24/h3-4,6-11,16,23H,2,5,12-13H2,1H3

InChI Key

XEBSDNCEYSPGIU-UHFFFAOYSA-N

Smiles

O=C1OC=2C=CC=CC2C(O)=C1C(C3=CC=C(C=C3)CCCl)CCC

InChI

InChI=1/C21H21ClO3/c1-2-5-16(15-10-8-14(9-11-15)12-13-22)19-20(23)17-6-3-4-7-18(17)25-21(19)24/h3-4,6-11,16,23H,2,5,12-13H2,1H3

Property Name	Value
Molecular Formula	C21H21ClO3
Molecular Weight	356.12
AlogP	5.21
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	50.44
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H21ClO3

Molecular Weight

356.12

AlogP

5.21

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

50.44

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	35838-63-2
NORMAN SUSDAT
FDA SRS	M9K14Z7S3L
PubChem	54683990

Resources

Reference

CAS NUMBER

35838-63-2

NORMAN SUSDAT

FDA SRS

M9K14Z7S3L

PubChem

54683990

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

CLOCOUMAROL

Structure

Physicochemical Descriptors

Cross References