EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70235529

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70235529


InChI Key	XCHRPVARHBCFMJ-UHFFFAOYSA-N
Smiles	Fc1ccc(C(=O)Cn2cncn2)c(F)c1
InChI	InChI=1S/C10H7F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2

InChI Key

XCHRPVARHBCFMJ-UHFFFAOYSA-N

Smiles

Fc1ccc(C(=O)Cn2cncn2)c(F)c1

InChI

InChI=1S/C10H7F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2

Property Name	Value
Molecular Formula	C10H7F2N3O1
Molecular Weight	223.06
AlogP	1.44
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	47.78
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H7F2N3O1

Molecular Weight

223.06

AlogP

1.44

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

47.78

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	86404-63-9
NORMAN SUSDAT
PubChem	588080
ChemSpider	511198.0

Resources

Reference

CAS NUMBER

86404-63-9

NORMAN SUSDAT

PubChem

588080

ChemSpider

511198.0

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...

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Last update: Monday, 3 November 2025

2,4-DIFLUORO-ALPHA-(1H-1,2,4-TRIAZOLYL)ACETOPHENONE

Structure

Physicochemical Descriptors

Cross References