EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	876351L05K
EPA CompTox	DTXSID40216103

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

876351L05K

EPA CompTox

DTXSID40216103


InChI Key	KDPNLRQZHDJRFU-UHFFFAOYSA-N
Smiles	C1CN=C(N1)NC2=C(C=CC=C2Br)F
InChI	InChI=1S/C9H9BrFN3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)

InChI Key

KDPNLRQZHDJRFU-UHFFFAOYSA-N

Smiles

C1CN=C(N1)NC2=C(C=CC=C2Br)F

InChI

InChI=1S/C9H9BrFN3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)

Property Name	Value
Molecular Formula	C9H9Br1F1N3
Molecular Weight	257.0
AlogP	1.96
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	36.42
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H9Br1F1N3

Molecular Weight

257.0

AlogP

1.96

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

36.42

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	65896-16-4
NORMAN SUSDAT
FDA SRS	876351L05K
PubChem	71969
ChemSpider	64975.0

Resources

Reference

CAS NUMBER

65896-16-4

NORMAN SUSDAT

FDA SRS

876351L05K

PubChem

71969

ChemSpider

64975.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ROMIFIDINE

Structure

Physicochemical Descriptors

Cross References