EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SG8721Q1O5
EPA CompTox	DTXSID6041349

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SG8721Q1O5

EPA CompTox

DTXSID6041349


InChI Key	HWIGZMADSFQMOI-UHFFFAOYSA-N
Smiles	COC(=O)COc1ccc(Cl)cc1Cl
InChI	InChI=1S/C9H8Cl2O3/c1-13-9(12)5-14-8-3-2-6(10)4-7(8)11/h2-4H,5H2,1H3

InChI Key

HWIGZMADSFQMOI-UHFFFAOYSA-N

Smiles

COC(=O)COc1ccc(Cl)cc1Cl

InChI

InChI=1S/C9H8Cl2O3/c1-13-9(12)5-14-8-3-2-6(10)4-7(8)11/h2-4H,5H2,1H3

Property Name	Value
Molecular Formula	C9H8Cl2O3
Molecular Weight	233.99
AlogP	2.55
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	35.53
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H8Cl2O3

Molecular Weight

233.99

AlogP

2.55

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

35.53

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1928-38-7
NORMAN SUSDAT
FDA SRS	SG8721Q1O5
PubChem	1488
ChemSpider	1443.0

Resources

Reference

CAS NUMBER

1928-38-7

NORMAN SUSDAT

FDA SRS

SG8721Q1O5

PubChem

1488

ChemSpider

1443.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,4-D-METHYL

Structure

Physicochemical Descriptors

Cross References