EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6V5G2F5MHB
EPA CompTox	DTXSID10189779

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6V5G2F5MHB

EPA CompTox

DTXSID10189779


InChI Key	CTJHMNLYFUNLIM-UHFFFAOYSA-N
Smiles	OCCCCOC(=O)COc1c(Cl)cc(Cl)cc1
InChI	InChI=1S/C12H14Cl2O4/c13-9-3-4-11(10(14)7-9)18-8-12(16)17-6-2-1-5-15/h3-4,7,15H,1-2,5-6,8H2

InChI Key

CTJHMNLYFUNLIM-UHFFFAOYSA-N

Smiles

OCCCCOC(=O)COc1c(Cl)cc(Cl)cc1

InChI

InChI=1S/C12H14Cl2O4/c13-9-3-4-11(10(14)7-9)18-8-12(16)17-6-2-1-5-15/h3-4,7,15H,1-2,5-6,8H2

Property Name	Value
Molecular Formula	C12H14Cl2O4
Molecular Weight	292.03
AlogP	2.69
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	55.76
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H14Cl2O4

Molecular Weight

292.03

AlogP

2.69

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

55.76

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	36227-43-7
NORMAN SUSDAT
FDA SRS	6V5G2F5MHB
PubChem	118930
ChemSpider	106274.0

Resources

Reference

CAS NUMBER

36227-43-7

NORMAN SUSDAT

FDA SRS

6V5G2F5MHB

PubChem

118930

ChemSpider

106274.0

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-HYDROXYBUTYL (2,4-DICHLOROPHENOXY)ACETATE

Structure

Physicochemical Descriptors

Cross References