EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T8J4F49DSL
EPA CompTox	DTXSID40240206

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T8J4F49DSL

EPA CompTox

DTXSID40240206


InChI Key	JMBYJYPJYHTGKC-UHFFFAOYSA-N
Smiles	CC(C)(OC(=O)c1ccccc1O)C(Cl)(Cl)Cl
InChI	InChI=1S/C11H11Cl3O3/c1-10(2,11(12,13)14)17-9(16)7-5-3-4-6-8(7)15/h3-6,15H,1-2H3

InChI Key

JMBYJYPJYHTGKC-UHFFFAOYSA-N

Smiles

CC(C)(OC(=O)c1ccccc1O)C(Cl)(Cl)Cl

InChI

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

Property Name	Value
Molecular Formula	C11H11Cl3O3
Molecular Weight	295.98
AlogP	3.7
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	46.53
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H11Cl3O3

Molecular Weight

295.98

AlogP

3.7

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

46.53

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	94006-13-0
NORMAN SUSDAT
FDA SRS	T8J4F49DSL
PubChem	16205934
ChemSpider	12934531.0

Resources

Reference

CAS NUMBER

94006-13-0

NORMAN SUSDAT

FDA SRS

T8J4F49DSL

PubChem

16205934

ChemSpider

12934531.0

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...

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Last update: Monday, 3 November 2025

2,2,2-TRICHLORO-1,1-DIMETHYLETHYL SALICYLATE

Structure

Physicochemical Descriptors

Cross References