EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FWY2578LP5
EPA CompTox	DTXSID00221233

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FWY2578LP5

EPA CompTox

DTXSID00221233


InChI Key	YAMFWQIVVMITPG-UHFFFAOYSA-N
Smiles	O=C(O)CC1=NN(C=C1C=2C=CC(Cl)=CC2)C3=CC=C(F)C=C3
InChI	InChI=1/C17H12ClFN2O2/c18-12-3-1-11(2-4-12)15-10-21(20-16(15)9-17(22)23)14-7-5-13(19)6-8-14/h1-8,10H,9H2,(H,22,23)

InChI Key

YAMFWQIVVMITPG-UHFFFAOYSA-N

Smiles

O=C(O)CC1=NN(C=C1C=2C=CC(Cl)=CC2)C3=CC=C(F)C=C3

InChI

InChI=1/C17H12ClFN2O2/c18-12-3-1-11(2-4-12)15-10-21(20-16(15)9-17(22)23)14-7-5-13(19)6-8-14/h1-8,10H,9H2,(H,22,23)

Property Name	Value
Molecular Formula	C17H12ClFN2O2
Molecular Weight	330.06
AlogP	3.96
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	55.12
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H12ClFN2O2

Molecular Weight

330.06

AlogP

3.96

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

55.12

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	71002-09-0
NORMAN SUSDAT
FDA SRS	FWY2578LP5
PubChem	51222

Resources

Reference

CAS NUMBER

71002-09-0

NORMAN SUSDAT

FDA SRS

FWY2578LP5

PubChem

51222

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

PIRAZOLAC

Structure

Physicochemical Descriptors

Cross References