EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6A0XTA8ZUH
EPA CompTox	DTXSID3057773

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6A0XTA8ZUH

EPA CompTox

DTXSID3057773


InChI Key	NAPNOSFRRMHNBJ-UHFFFAOYSA-N
Smiles	c1cc(c(c(c1)Cl)Cn2cnc3c2ncnc3N)F
InChI	InChI=1S/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17)

InChI Key

NAPNOSFRRMHNBJ-UHFFFAOYSA-N

Smiles

c1cc(c(c(c1)Cl)Cn2cnc3c2ncnc3N)F

InChI

InChI=1S/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17)

Property Name	Value
Molecular Formula	C12H9Cl1F1N5
Molecular Weight	277.05
AlogP	2.25
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	69.62
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H9Cl1F1N5

Molecular Weight

277.05

AlogP

2.25

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

69.62

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	55779-18-5
NORMAN SUSDAT
FDA SRS	6A0XTA8ZUH
PubChem	41574
ChemSpider	37936.0

Resources

Reference

CAS NUMBER

55779-18-5

NORMAN SUSDAT

FDA SRS

6A0XTA8ZUH

PubChem

41574

ChemSpider

37936.0

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

ARPRINOCID

Structure

Physicochemical Descriptors

Cross References