EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0I08F7G0F7
EPA CompTox	DTXSID0041353

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0I08F7G0F7

EPA CompTox

DTXSID0041353


InChI Key	SBXXZSKNQDULKP-UHFFFAOYNA-N
Smiles	Clc1ccc(OCC(=O)OCC2CCCO2)c(Cl)c1
InChI	InChI=1S/C13H14Cl2O4/c14-9-3-4-12(11(15)6-9)18-8-13(16)19-7-10-2-1-5-17-10/h3-4,6,10H,1-2,5,7-8H2/t10-/m1/s1

InChI Key

SBXXZSKNQDULKP-UHFFFAOYNA-N

Smiles

Clc1ccc(OCC(=O)OCC2CCCO2)c(Cl)c1

InChI

InChI=1S/C13H14Cl2O4/c14-9-3-4-12(11(15)6-9)18-8-13(16)19-7-10-2-1-5-17-10/h3-4,6,10H,1-2,5,7-8H2/t10-/m1/s1

Property Name	Value
Molecular Formula	C13H14Cl2O4
Molecular Weight	304.03
AlogP	3.09
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	44.76
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H14Cl2O4

Molecular Weight

304.03

AlogP

3.09

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

44.76

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	15146-99-3
NORMAN SUSDAT
FDA SRS	0I08F7G0F7
ChemSpider	77398.0

Resources

Reference

CAS NUMBER

15146-99-3

NORMAN SUSDAT

FDA SRS

0I08F7G0F7

ChemSpider

77398.0

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 TETRAHYDROFURFURYL ESTER

Structure

Physicochemical Descriptors

Cross References