EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50181919

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50181919


InChI Key	HIPJVGGQFBOFQJ-UHFFFAOYSA-N
Smiles	COc1c(CCl)c2c(cc1)c(=O)c1c(o2)cccc1
InChI	InChI=1S/C15H11ClO3/c1-18-12-7-6-10-14(17)9-4-2-3-5-13(9)19-15(10)11(12)8-16/h2-7H,8H2,1H3

InChI Key

HIPJVGGQFBOFQJ-UHFFFAOYSA-N

Smiles

COc1c(CCl)c2c(cc1)c(=O)c1c(o2)cccc1

InChI

InChI=1S/C15H11ClO3/c1-18-12-7-6-10-14(17)9-4-2-3-5-13(9)19-15(10)11(12)8-16/h2-7H,8H2,1H3

Property Name	Value
Molecular Formula	C15H11Cl1O3
Molecular Weight	274.04
AlogP	3.69
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	39.44
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H11Cl1O3

Molecular Weight

274.04

AlogP

3.69

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

39.44

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	27500-82-9
NORMAN SUSDAT
PubChem	3015382
ChemSpider	2283535.0

Resources

Reference

CAS NUMBER

27500-82-9

NORMAN SUSDAT

PubChem

3015382

ChemSpider

2283535.0

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

4-(CHLOROMETHYL)-3-METHOXY-9H-XANTHEN-9-ONE

Structure

Physicochemical Descriptors

Cross References