EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6O05VST8NA
EPA CompTox	DTXSID3057983

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6O05VST8NA

EPA CompTox

DTXSID3057983


InChI Key	FCOHEOSCARXMMS-UHFFFAOYSA-N
Smiles	CC1=C(C(=O)N(CO1)C(C)(C)C2=CC(=CC(=C2)Cl)Cl)C3=CC=CC=C3
InChI	InChI=1S/C20H19Cl2NO2/c1-13-18(14-7-5-4-6-8-14)19(24)23(12-25-13)20(2,3)15-9-16(21)11-17(22)10-15/h4-11H,12H2,1-3H3

InChI Key

FCOHEOSCARXMMS-UHFFFAOYSA-N

Smiles

CC1=C(C(=O)N(CO1)C(C)(C)C2=CC(=CC(=C2)Cl)Cl)C3=CC=CC=C3

InChI

InChI=1S/C20H19Cl2NO2/c1-13-18(14-7-5-4-6-8-14)19(24)23(12-25-13)20(2,3)15-9-16(21)11-17(22)10-15/h4-11H,12H2,1-3H3

Property Name	Value
Molecular Formula	C20H19Cl2N1O2
Molecular Weight	375.08
AlogP	5.48
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	29.54
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H19Cl2N1O2

Molecular Weight

375.08

AlogP

5.48

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

29.54

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	153197-14-9
NORMAN SUSDAT
FDA SRS	6O05VST8NA
PubChem	15604135
ChemSpider	10469364.0

Resources

Reference

CAS NUMBER

153197-14-9

NORMAN SUSDAT

FDA SRS

6O05VST8NA

PubChem

15604135

ChemSpider

10469364.0

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

OXAZICLOMEFONE

Structure

Physicochemical Descriptors

Cross References