EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	446254H55G
EPA CompTox	DTXSID6058475

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

446254H55G

EPA CompTox

DTXSID6058475


InChI Key	WHPAGCJNPTUGGD-UHFFFAOYSA-N
Smiles	Clc1cccc(COc2ccccc2C(=C)n2ccnc2)c1
InChI	InChI=1S/C18H15ClN2O/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15/h2-11,13H,1,12H2

InChI Key

WHPAGCJNPTUGGD-UHFFFAOYSA-N

Smiles

Clc1cccc(COc2ccccc2C(=C)n2ccnc2)c1

InChI

InChI=1S/C18H15ClN2O/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15/h2-11,13H,1,12H2

Property Name	Value
Molecular Formula	C18H15Cl1N2O1
Molecular Weight	310.09
AlogP	4.63
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	27.05
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H15Cl1N2O1

Molecular Weight

310.09

AlogP

4.63

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

27.05

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	77175-51-0
NORMAN SUSDAT
FDA SRS	446254H55G
PubChem	2880
ChemSpider	2777.0

Resources

Reference

CAS NUMBER

77175-51-0

NORMAN SUSDAT

FDA SRS

446254H55G

PubChem

2880

ChemSpider

2777.0

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

CROCONAZOLE

Structure

Physicochemical Descriptors

Cross References