EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W6SP6E3W8A
EPA CompTox	DTXSID60223718

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W6SP6E3W8A

EPA CompTox

DTXSID60223718


InChI Key	GVXPKRIRHDRCGY-UHFFFAOYSA-N
Smiles	O=C(C=1C=CC=CC1F)C2=CC(=CC=C2NC)[N+](=O)[O-]
InChI	InChI=1/C14H11FN2O3/c1-16-13-7-6-9(17(19)20)8-11(13)14(18)10-4-2-3-5-12(10)15/h2-8,16H,1H3

InChI Key

GVXPKRIRHDRCGY-UHFFFAOYSA-N

Smiles

O=C(C=1C=CC=CC1F)C2=CC(=CC=C2NC)[N+](=O)[O-]

InChI

InChI=1/C14H11FN2O3/c1-16-13-7-6-9(17(19)20)8-11(13)14(18)10-4-2-3-5-12(10)15/h2-8,16H,1H3

Property Name	Value
Molecular Formula	C14H12FN2O3
Molecular Weight	274.08
AlogP	3.01
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	72.24
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H12FN2O3

Molecular Weight

274.08

AlogP

3.01

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

72.24

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	735-06-8
NORMAN SUSDAT
FDA SRS	W6SP6E3W8A
PubChem	69775

Resources

Reference

CAS NUMBER

735-06-8

NORMAN SUSDAT

FDA SRS

W6SP6E3W8A

PubChem

69775

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

2'-FLUORO-2-METHYLAMINO-5-NITROBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References