EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R2FQ7U6SMJ
EPA CompTox	DTXSID40235713

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R2FQ7U6SMJ

EPA CompTox

DTXSID40235713


InChI Key	CFBXNTURAPEGTI-UHFFFAOYSA-N
Smiles	CCN(CCOC(=O)c1cc(ccc1)C(Cl)(Cl)Cl)c1cc(C)c(C=O)cc1
InChI	InChI=1S/C20H20Cl3NO3/c1-3-24(18-8-7-16(13-25)14(2)11-18)9-10-27-19(26)15-5-4-6-17(12-15)20(21,22)23/h4-8,11-13H,3,9-10H2,1-2H3

InChI Key

CFBXNTURAPEGTI-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C20H20Cl3NO3/c1-3-24(18-8-7-16(13-25)14(2)11-18)9-10-27-19(26)15-5-4-6-17(12-15)20(21,22)23/h4-8,11-13H,3,9-10H2,1-2H3

Property Name	Value
Molecular Formula	C20H20Cl3N1O3
Molecular Weight	427.05
AlogP	5.32
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	46.61
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H20Cl3N1O3

Molecular Weight

427.05

AlogP

5.32

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

46.61

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	86626-72-4
NORMAN SUSDAT
FDA SRS	R2FQ7U6SMJ
PubChem	3021125
ChemSpider	2287820.0

Resources

Reference

CAS NUMBER

86626-72-4

NORMAN SUSDAT

FDA SRS

R2FQ7U6SMJ

PubChem

3021125

ChemSpider

2287820.0

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

Structure

Physicochemical Descriptors

Cross References