EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50172524

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50172524


InChI Key	DISLGKNXGGQKTE-UHFFFAOYSA-N
Smiles	Oc1ccc2c(CCl)cc(=O)oc2c1O
InChI	InChI=1S/C10H7ClO4/c11-4-5-3-8(13)15-10-6(5)1-2-7(12)9(10)14/h1-3,12,14H,4H2

InChI Key

DISLGKNXGGQKTE-UHFFFAOYSA-N

Smiles

Oc1ccc2c(CCl)cc(=O)oc2c1O

InChI

InChI=1S/C10H7ClO4/c11-4-5-3-8(13)15-10-6(5)1-2-7(12)9(10)14/h1-3,12,14H,4H2

Property Name	Value
Molecular Formula	C10H7Cl1O4
Molecular Weight	226.0
AlogP	1.94
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	70.67
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H7Cl1O4

Molecular Weight

226.0

AlogP

1.94

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

70.67

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	19040-71-2
NORMAN SUSDAT
PubChem	5417177
ChemSpider	4552932.0

Resources

Reference

CAS NUMBER

19040-71-2

NORMAN SUSDAT

PubChem

5417177

ChemSpider

4552932.0

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)-7,8-DIHYDROXY-2-BENZOPYRONE

Structure

Physicochemical Descriptors

Cross References