EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GQ8ADD54E1
EPA CompTox	DTXSID7057818

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GQ8ADD54E1

EPA CompTox

DTXSID7057818


InChI Key	JMFOSJNGKJCTMJ-UHFFFAOYSA-N
Smiles	CC(=C(OCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl)n1ccnc1
InChI	InChI=1S/C20H17Cl3N2O2/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17/h2-9,12-13H,10-11H2,1H3

InChI Key

JMFOSJNGKJCTMJ-UHFFFAOYSA-N

Smiles

CC(=C(OCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl)n1ccnc1

InChI

InChI=1S/C20H17Cl3N2O2/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17/h2-9,12-13H,10-11H2,1H3

Property Name	Value
Molecular Formula	C20H17Cl3N2O2
Molecular Weight	422.04
AlogP	6.28
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	36.28
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H17Cl3N2O2

Molecular Weight

422.04

AlogP

6.28

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

36.28

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	74512-12-2
NORMAN SUSDAT
FDA SRS	GQ8ADD54E1
PubChem	68925
ChemSpider	2298546.0

Resources

Reference

CAS NUMBER

74512-12-2

NORMAN SUSDAT

FDA SRS

GQ8ADD54E1

PubChem

68925

ChemSpider

2298546.0

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

OMOCONAZOLE

Structure

Physicochemical Descriptors

Cross References