EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10240536

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10240536


InChI Key	HDZOKBVEFAIKLM-UHFFFAOYSA-N
Smiles	O=C(C=1C=CC=CC1F)C2=CC(=CC=C2NS(=O)(=O)C3=CC=C(C=C3)C)[N+](=O)[O-]
InChI	InChI=1/C20H15FN2O5S/c1-13-6-9-15(10-7-13)29(27,28)22-19-11-8-14(23(25)26)12-17(19)20(24)16-4-2-3-5-18(16)21/h2-12,22H,1H3

InChI Key

HDZOKBVEFAIKLM-UHFFFAOYSA-N

Smiles

O=C(C=1C=CC=CC1F)C2=CC(=CC=C2NS(=O)(=O)C3=CC=C(C=C3)C)[N+](=O)[O-]

InChI

InChI=1/C20H15FN2O5S/c1-13-6-9-15(10-7-13)29(27,28)22-19-11-8-14(23(25)26)12-17(19)20(24)16-4-2-3-5-18(16)21/h2-12,22H,1H3

Property Name	Value
Molecular Formula	C20H16FN2O5S
Molecular Weight	414.07
AlogP	4.07
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	106.38
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C20H16FN2O5S

Molecular Weight

414.07

AlogP

4.07

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

106.38

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	94107-57-0
NORMAN SUSDAT
PubChem	3023542

Resources

Reference

CAS NUMBER

94107-57-0

NORMAN SUSDAT

PubChem

3023542

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

N-[2-(O-FLUOROBENZOYL)-4-NITROPHENYL]-P-TOLUENESULPHONAMIDE

Structure

Physicochemical Descriptors

Cross References