EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30916600

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30916600


InChI Key	PGUMMMGEOGCDCG-UHFFFAOYSA-N
Smiles	O=C(OCCCCCC)C(OC1=CC(Cl)=C(Cl)C=C1Cl)C
InChI	InChI=1/C15H19Cl3O3/c1-3-4-5-6-7-20-15(19)10(2)21-14-9-12(17)11(16)8-13(14)18/h8-10H,3-7H2,1-2H3

InChI Key

PGUMMMGEOGCDCG-UHFFFAOYSA-N

Smiles

O=C(OCCCCCC)C(OC1=CC(Cl)=C(Cl)C=C1Cl)C

InChI

InChI=1/C15H19Cl3O3/c1-3-4-5-6-7-20-15(19)10(2)21-14-9-12(17)11(16)8-13(14)18/h8-10H,3-7H2,1-2H3

Property Name	Value
Molecular Formula	C15H19Cl3O3
Molecular Weight	352.04
AlogP	5.54
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	35.53
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H19Cl3O3

Molecular Weight

352.04

AlogP

5.54

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

35.53

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	94043-01-3
NORMAN SUSDAT
PubChem	3023383

Resources

Reference

CAS NUMBER

94043-01-3

NORMAN SUSDAT

PubChem

3023383

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

HEXYL 2-(2,4,5-TRICHLOROPHENOXY)PROPIONATE

Structure

Physicochemical Descriptors

Cross References