EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10893728

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10893728


InChI Key	IBXBOQKFZSMVOL-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1S(=O)(=O)c1ccccc1
InChI	InChI=1S/C20H12ClFN4O4S/c21-15-8-12(6-7-16(15)22)25-20-14-9-18(26(27)28)19(10-17(14)23-11-24-20)31(29,30)13-4-2-1-3-5-13/h1-11H,(H,23,24,25)

InChI Key

IBXBOQKFZSMVOL-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1S(=O)(=O)c1ccccc1

InChI

InChI=1S/C20H12ClFN4O4S/c21-15-8-12(6-7-16(15)22)25-20-14-9-18(26(27)28)19(10-17(14)23-11-24-20)31(29,30)13-4-2-1-3-5-13/h1-11H,(H,23,24,25)

Property Name	Value
Molecular Formula	C20H12Cl1F1N4O4S1
Molecular Weight	458.03
AlogP	4.91
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	115.09
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C20H12Cl1F1N4O4S1

Molecular Weight

458.03

AlogP

4.91

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

115.09

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	945553-94-6
NORMAN SUSDAT
PubChem	24742986
ChemSpider	30915580.0

Resources

Reference

CAS NUMBER

945553-94-6

NORMAN SUSDAT

PubChem

24742986

ChemSpider

30915580.0

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

(7-PHENYLSULFONYL-6-NITRO-CHINAZOLIN-4-YL)-(3-CHLOR-4-FLUOR-PHENYL)-AMIN

Structure

Physicochemical Descriptors

Cross References