EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40873033

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40873033


InChI Key	VUBUDJCRCAHMBH-FOIQADDNSA-N
Smiles	C1CN2CCC1C(C2)C(C3=CC=CC=C3)NC(=O)C4=C(C=CC(=C4Cl)C(F)(F)F)Cl
InChI	InChI=1S/C22H21Cl2F3N2O/c23-17-7-6-16(22(25,26)27)19(24)18(17)21(30)28-20(14-4-2-1-3-5-14)15-12-29-10-8-13(15)9-11-29/h1-7,13,15,20H,8-12H2,(H,28,30)/t15-,20-/m1/s1

InChI Key

VUBUDJCRCAHMBH-FOIQADDNSA-N

Smiles

C1CN2CCC1C(C2)C(C3=CC=CC=C3)NC(=O)C4=C(C=CC(=C4Cl)C(F)(F)F)Cl

InChI

InChI=1S/C22H21Cl2F3N2O/c23-17-7-6-16(22(25,26)27)19(24)18(17)21(30)28-20(14-4-2-1-3-5-14)15-12-29-10-8-13(15)9-11-29/h1-7,13,15,20H,8-12H2,(H,28,30)/t15-,20-/m1/s1

Property Name	Value
Molecular Formula	C22H21Cl2F3N2O1
Molecular Weight	456.1
AlogP	6.4
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	35.83
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H21Cl2F3N2O1

Molecular Weight

456.1

AlogP

6.4

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

35.83

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	1508339-76-1
NORMAN SUSDAT
PubChem	53316381
ChemSpider	34245897.0

Resources

Reference

CAS NUMBER

1508339-76-1

NORMAN SUSDAT

PubChem

53316381

ChemSpider

34245897.0

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

N-[(S)-[(3S)-1-AZABICYCLO[2.2.2]OCTAN-3-YL](PHENYL)METHYL]-2,6-DICHLORO-3-(TRIFLUOROMETHYL)BENZAMIDE

Structure

Physicochemical Descriptors

Cross References