EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KK6P3VY2PM
EPA CompTox	DTXSID80235712

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KK6P3VY2PM

EPA CompTox

DTXSID80235712


InChI Key	AUUQESGZJHQNNE-UHFFFAOYSA-N
Smiles	CCN(CCOC(=O)c1ccc(cc1)C(Cl)(Cl)Cl)c1cc(C)ccc1
InChI	InChI=1S/C19H20Cl3NO2/c1-3-23(17-6-4-5-14(2)13-17)11-12-25-18(24)15-7-9-16(10-8-15)19(20,21)22/h4-10,13H,3,11-12H2,1-2H3

InChI Key

AUUQESGZJHQNNE-UHFFFAOYSA-N

Smiles

CCN(CCOC(=O)c1ccc(cc1)C(Cl)(Cl)Cl)c1cc(C)ccc1

InChI

InChI=1S/C19H20Cl3NO2/c1-3-23(17-6-4-5-14(2)13-17)11-12-25-18(24)15-7-9-16(10-8-15)19(20,21)22/h4-10,13H,3,11-12H2,1-2H3

Property Name	Value
Molecular Formula	C19H20Cl3N1O2
Molecular Weight	399.06
AlogP	5.51
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	29.54
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H20Cl3N1O2

Molecular Weight

399.06

AlogP

5.51

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

29.54

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	86626-71-3
NORMAN SUSDAT
FDA SRS	KK6P3VY2PM
PubChem	3021124
ChemSpider	2287819.0

Resources

Reference

CAS NUMBER

86626-71-3

NORMAN SUSDAT

FDA SRS

KK6P3VY2PM

PubChem

3021124

ChemSpider

2287819.0

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-(ETHYL(3-METHYLPHENYL)AMINO)ETHYL 4-(TRICHLOROMETHYL)BENZOATE

Structure

Physicochemical Descriptors

Cross References