EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UCD8XZW42P
EPA CompTox	DTXSID8041797

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UCD8XZW42P

EPA CompTox

DTXSID8041797


InChI Key	DEKWZWCFHUABHE-UHFFFAOYSA-N
Smiles	Clc1ccc(cc1)C(C=2C(=O)c3c(OC=2O)cccc3)CC(=O)C
InChI	InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3

InChI Key

DEKWZWCFHUABHE-UHFFFAOYSA-N

Smiles

Clc1ccc(cc1)C(C=2C(=O)c3c(OC=2O)cccc3)CC(=O)C

InChI

InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3

Property Name	Value
Molecular Formula	C19H15Cl1O4
Molecular Weight	342.07
AlogP	4.26
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	67.51
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H15Cl1O4

Molecular Weight

342.07

AlogP

4.26

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

67.51

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	81-82-3
NORMAN SUSDAT
FDA SRS	UCD8XZW42P
PubChem	54682651
ChemSpider	6437.0

Resources

Reference

CAS NUMBER

81-82-3

NORMAN SUSDAT

FDA SRS

UCD8XZW42P

PubChem

54682651

ChemSpider

6437.0

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

COUMACHLOR

Structure

Physicochemical Descriptors

Cross References