EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FC61260G4Q
EPA CompTox	DTXSID7034674

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FC61260G4Q

EPA CompTox

DTXSID7034674


InChI Key	QTYCMDBMOLSEAM-UHFFFAOYSA-N
Smiles	CC(C)C1CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1
InChI	InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3

InChI Key

QTYCMDBMOLSEAM-UHFFFAOYSA-N

Smiles

CC(C)C1CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1

InChI

InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3

Property Name	Value
Molecular Formula	C18H24Cl1N3O1
Molecular Weight	333.16
AlogP	3.59
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	50.94
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H24Cl1N3O1

Molecular Weight

333.16

AlogP

3.59

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

50.94

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	125225-28-7
NORMAN SUSDAT
FDA SRS	FC61260G4Q
PubChem	86211
ChemSpider	77765.0

Resources

Reference

CAS NUMBER

125225-28-7

NORMAN SUSDAT

FDA SRS

FC61260G4Q

PubChem

86211

ChemSpider

77765.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

IPCONAZOLE

Structure

Physicochemical Descriptors

Cross References