EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DNE6TYF7TQ
EPA CompTox	DTXSID3041328

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DNE6TYF7TQ

EPA CompTox

DTXSID3041328


InChI Key	GLDWASBMYWLQGG-UHFFFAOYSA-N
Smiles	CCCCOCCOC(=O)COc1c(Cl)cc(Cl)c(Cl)c1
InChI	InChI=1S/C14H17Cl3O4/c1-2-3-4-19-5-6-20-14(18)9-21-13-8-11(16)10(15)7-12(13)17/h7-8H,2-6,9H2,1H3

InChI Key

GLDWASBMYWLQGG-UHFFFAOYSA-N

Smiles

CCCCOCCOC(=O)COc1c(Cl)cc(Cl)c(Cl)c1

InChI

InChI=1S/C14H17Cl3O4/c1-2-3-4-19-5-6-20-14(18)9-21-13-8-11(16)10(15)7-12(13)17/h7-8H,2-6,9H2,1H3

Property Name	Value
Molecular Formula	C14H17Cl3O4
Molecular Weight	354.02
AlogP	4.39
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	44.76
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H17Cl3O4

Molecular Weight

354.02

AlogP

4.39

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

44.76

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	2545-59-7
NORMAN SUSDAT
FDA SRS	DNE6TYF7TQ
PubChem	17349
ChemSpider	16416.0

Resources

Reference

CAS NUMBER

2545-59-7

NORMAN SUSDAT

FDA SRS

DNE6TYF7TQ

PubChem

17349

ChemSpider

16416.0

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-BUTOTYL

Structure

Physicochemical Descriptors

Cross References