EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80274146

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80274146


InChI Key	KAATUXNTWXVJKI-NSHGMRRFSA-N
Smiles	CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1
InChI	InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1

InChI Key

KAATUXNTWXVJKI-NSHGMRRFSA-N

Smiles

CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1

InChI

InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1

Property Name	Value
Molecular Formula	C22H19Cl2N1O3
Molecular Weight	415.07
AlogP	6.18
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	59.32
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H19Cl2N1O3

Molecular Weight

415.07

AlogP

6.18

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

59.32

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	65731-84-2
NORMAN SUSDAT
PubChem	93357
ChemSpider	84282.0

Resources

Reference

CAS NUMBER

65731-84-2

NORMAN SUSDAT

PubChem

93357

ChemSpider

84282.0

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

RU 24501

Structure

Physicochemical Descriptors

Cross References