EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EG70MZA02Y
EPA CompTox	DTXSID7041332

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EG70MZA02Y

EPA CompTox

DTXSID7041332


InChI Key	SXHQLHGHMREHMX-UHFFFAOYSA-N
Smiles	CC(C)OC(=O)COc1c(Cl)cc(Cl)c(Cl)c1
InChI	InChI=1S/C11H11Cl3O3/c1-6(2)17-11(15)5-16-10-4-8(13)7(12)3-9(10)14/h3-4,6H,5H2,1-2H3

InChI Key

SXHQLHGHMREHMX-UHFFFAOYSA-N

Smiles

CC(C)OC(=O)COc1c(Cl)cc(Cl)c(Cl)c1

InChI

InChI=1S/C11H11Cl3O3/c1-6(2)17-11(15)5-16-10-4-8(13)7(12)3-9(10)14/h3-4,6H,5H2,1-2H3

Property Name	Value
Molecular Formula	C11H11Cl3O3
Molecular Weight	295.98
AlogP	3.98
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	35.53
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H11Cl3O3

Molecular Weight

295.98

AlogP

3.98

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

35.53

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	93-78-7
NORMAN SUSDAT
FDA SRS	EG70MZA02Y
PubChem	7160
ChemSpider	6893.0

Resources

Reference

CAS NUMBER

93-78-7

NORMAN SUSDAT

FDA SRS

EG70MZA02Y

PubChem

7160

ChemSpider

6893.0

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-ISOPROPYL

Structure

Physicochemical Descriptors

Cross References