EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	05QTI4MUPF
EPA CompTox	DTXSID0041351

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

05QTI4MUPF

EPA CompTox

DTXSID0041351


InChI Key	VZCCHPAEDSPPDG-UHFFFAOYSA-N
Smiles	CCCCCOC(=O)COc1c(Cl)cc(Cl)cc1
InChI	InChI=1S/C13H16Cl2O3/c1-2-3-4-7-17-13(16)9-18-12-6-5-10(14)8-11(12)15/h5-6,8H,2-4,7,9H2,1H3

InChI Key

VZCCHPAEDSPPDG-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C13H16Cl2O3/c1-2-3-4-7-17-13(16)9-18-12-6-5-10(14)8-11(12)15/h5-6,8H,2-4,7,9H2,1H3

Property Name	Value
Molecular Formula	C13H16Cl2O3
Molecular Weight	290.05
AlogP	4.11
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	35.53
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H16Cl2O3

Molecular Weight

290.05

AlogP

4.11

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

35.53

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	1917-92-6
NORMAN SUSDAT
FDA SRS	05QTI4MUPF
PubChem	15963
ChemSpider	15168.0

Resources

Reference

CAS NUMBER

1917-92-6

NORMAN SUSDAT

FDA SRS

05QTI4MUPF

PubChem

15963

ChemSpider

15168.0

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-PENTYL

Structure

Physicochemical Descriptors

Cross References