EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P9P3C2AL0Z
EPA CompTox	DTXSID8032548

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P9P3C2AL0Z

EPA CompTox

DTXSID8032548


InChI Key	RQDJADAKIFFEKQ-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N
InChI	InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2

InChI Key

RQDJADAKIFFEKQ-UHFFFAOYSA-N

Smiles

C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N

InChI

InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2

Property Name	Value
Molecular Formula	C19H17Cl1N4
Molecular Weight	336.11
AlogP	4.03
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	54.5
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H17Cl1N4

Molecular Weight

336.11

AlogP

4.03

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

54.5

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	114369-43-6
NORMAN SUSDAT
FDA SRS	P9P3C2AL0Z
PubChem	86138
ChemSpider	77712.0

Resources

Reference

CAS NUMBER

114369-43-6

NORMAN SUSDAT

FDA SRS

P9P3C2AL0Z

PubChem

86138

ChemSpider

77712.0

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

FENBUCONAZOLE

Structure

Physicochemical Descriptors

Cross References