EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	50XR85X7PZ
EPA CompTox	DTXSID8074996

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

50XR85X7PZ

EPA CompTox

DTXSID8074996


InChI Key	UTOAPAMXUSPJLF-UHFFFAOYSA-N
Smiles	CCCCCCCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChI	InChI=1S/C17H23Cl3O3/c1-2-3-4-5-6-7-8-9-22-17(21)12-23-16-11-14(19)13(18)10-15(16)20/h10-11H,2-9,12H2,1H3

InChI Key

UTOAPAMXUSPJLF-UHFFFAOYSA-N

Smiles

CCCCCCCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl

InChI

InChI=1S/C17H23Cl3O3/c1-2-3-4-5-6-7-8-9-22-17(21)12-23-16-11-14(19)13(18)10-15(16)20/h10-11H,2-9,12H2,1H3

Property Name	Value
Molecular Formula	C17H23Cl3O3
Molecular Weight	380.07
AlogP	6.32
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	35.53
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H23Cl3O3

Molecular Weight

380.07

AlogP

6.32

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

35.53

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	2630-16-2
NORMAN SUSDAT
FDA SRS	50XR85X7PZ
PubChem	75825
ChemSpider	68334.0

Resources

Reference

CAS NUMBER

2630-16-2

NORMAN SUSDAT

FDA SRS

50XR85X7PZ

PubChem

75825

ChemSpider

68334.0

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

2,4,5-T NONYL ESTER

Structure

Physicochemical Descriptors

Cross References