EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z6F13OGM8M
EPA CompTox	DTXSID30201068

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z6F13OGM8M

EPA CompTox

DTXSID30201068


InChI Key	NGJRTMAWUADGPY-UHFFFAOYSA-N
Smiles	CCOC(=O)c1c(CCl)occ1
InChI	InChI=1S/C8H9ClO3/c1-2-11-8(10)6-3-4-12-7(6)5-9/h3-4H,2,5H2,1H3

InChI Key

NGJRTMAWUADGPY-UHFFFAOYSA-N

Smiles

CCOC(=O)c1c(CCl)occ1

InChI

InChI=1S/C8H9ClO3/c1-2-11-8(10)6-3-4-12-7(6)5-9/h3-4H,2,5H2,1H3

Property Name	Value
Molecular Formula	C8H9Cl1O3
Molecular Weight	188.02
AlogP	2.2
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	39.44
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H9Cl1O3

Molecular Weight

188.02

AlogP

2.2

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

39.44

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	53020-09-0
NORMAN SUSDAT
FDA SRS	Z6F13OGM8M
PubChem	104379
ChemSpider	94231.0

Resources

Reference

CAS NUMBER

53020-09-0

NORMAN SUSDAT

FDA SRS

Z6F13OGM8M

PubChem

104379

ChemSpider

94231.0

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

ETHYL 2-(CHLOROMETHYL)-3-FUROATE

Structure

Physicochemical Descriptors

Cross References