EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DMK4PY8PNU
EPA CompTox	DTXSID40307207

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DMK4PY8PNU

EPA CompTox

DTXSID40307207


InChI Key	MMWFMFZFCKADEL-UHFFFAOYSA-N
Smiles	[O-]C(=O)c1ccc(cc1F)[N+]([O-])=O
InChI	InChI=1S/C7H4FNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)

InChI Key

MMWFMFZFCKADEL-UHFFFAOYSA-N

Smiles

[O-]C(=O)c1ccc(cc1F)[N+]([O-])=O

InChI

InChI=1S/C7H4FNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)

Property Name	Value
Molecular Formula	C7H4F1N1O4
Molecular Weight	185.01
AlogP	1.43
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	80.44
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H4F1N1O4

Molecular Weight

185.01

AlogP

1.43

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

80.44

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	403-24-7
NORMAN SUSDAT
FDA SRS	DMK4PY8PNU

Resources

Reference

CAS NUMBER

403-24-7

NORMAN SUSDAT

FDA SRS

DMK4PY8PNU

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-4-NITROBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References