EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TQ358GWH6Y
EPA CompTox	DTXSID8042559

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TQ358GWH6Y

EPA CompTox

DTXSID8042559


InChI Key	HJMQDJPMQIHLPB-UHFFFAOYSA-N
Smiles	COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F
InChI	InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)

InChI Key

HJMQDJPMQIHLPB-UHFFFAOYSA-N

Smiles

COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F

InChI

InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)

Property Name	Value
Molecular Formula	C12H10F2N2O3
Molecular Weight	268.07
AlogP	2.46
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	64.47
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H10F2N2O3

Molecular Weight

268.07

AlogP

2.46

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

64.47

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	101975-10-4
NORMAN SUSDAT
FDA SRS	TQ358GWH6Y
PubChem	5723

Resources

Reference

CAS NUMBER

101975-10-4

NORMAN SUSDAT

FDA SRS

TQ358GWH6Y

PubChem

5723

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

ZARDAVERINE

Structure

Physicochemical Descriptors

Cross References