EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZB9YB63GR8
EPA CompTox	DTXSID90177775

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZB9YB63GR8

EPA CompTox

DTXSID90177775


InChI Key	NFRJTLQGBCZKIU-UHFFFAOYSA-N
Smiles	CC(C)CCOC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChI	InChI=1S/C13H15Cl3O3/c1-8(2)3-4-18-13(17)7-19-12-6-10(15)9(14)5-11(12)16/h5-6,8H,3-4,7H2,1-2H3

InChI Key

NFRJTLQGBCZKIU-UHFFFAOYSA-N

Smiles

CC(C)CCOC(=O)COc1cc(Cl)c(Cl)cc1Cl

InChI

InChI=1S/C13H15Cl3O3/c1-8(2)3-4-18-13(17)7-19-12-6-10(15)9(14)5-11(12)16/h5-6,8H,3-4,7H2,1-2H3

Property Name	Value
Molecular Formula	C13H15Cl3O3
Molecular Weight	324.01
AlogP	4.61
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	35.53
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H15Cl3O3

Molecular Weight

324.01

AlogP

4.61

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

35.53

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	23197-61-7
NORMAN SUSDAT
FDA SRS	ZB9YB63GR8
PubChem	90026
ChemSpider	81271.0

Resources

Reference

CAS NUMBER

23197-61-7

NORMAN SUSDAT

FDA SRS

ZB9YB63GR8

PubChem

90026

ChemSpider

81271.0

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

3-METHYLBUTYL (2,4,5-TRICHLOROPHENOXY)ACETATE

Structure

Physicochemical Descriptors

Cross References