EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID40170377

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID40170377


InChI Key	CVVDHEZLNJBKOM-UHFFFAOYSA-N
Smiles	[Cl-].NCC(=O)Nc1c(cc(cc1)[N+](=O)[O-])C(=O)c1ccccc1F.[H+]
InChI	InChI=1S/C15H12FN3O4/c16-12-4-2-1-3-10(12)15(21)11-7-9(19(22)23)5-6-13(11)18-14(20)8-17/h1-7H,8,17H2,(H,18,20)

InChI Key

CVVDHEZLNJBKOM-UHFFFAOYSA-N

Smiles

[Cl-].NCC(=O)Nc1c(cc(cc1)[N+](=O)[O-])C(=O)c1ccccc1F.[H+]

InChI

InChI=1S/C15H12FN3O4/c16-12-4-2-1-3-10(12)15(21)11-7-9(19(22)23)5-6-13(11)18-14(20)8-17/h1-7H,8,17H2,(H,18,20)

Property Name	Value
Molecular Formula	C15H12F1N3O4
Molecular Weight	317.08
AlogP	2.51
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	118.82
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H12F1N3O4

Molecular Weight

317.08

AlogP

2.51

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

118.82

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	17777-73-0
NORMAN SUSDAT
PubChem	91997471
ChemSpider	2283232.0

Resources

Reference

CAS NUMBER

17777-73-0

NORMAN SUSDAT

PubChem

91997471

ChemSpider

2283232.0

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

2-AMINO-2'-(O-FLUOROBENZOYL)-4'-NITROACETANILIDE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References