EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	BZF3HL8PG7
EPA CompTox	DTXSID8071986

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

BZF3HL8PG7

EPA CompTox

DTXSID8071986


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	ZUWHJJGOYZUNDW-UHFFFAOYSA-N
Smiles	COc1cc(NS(=O)(=O)c2ccccc2)c2C(=O)c3ccccc3C(=O)c2c1N
InChI	InChI=1S/C21H16N2O5S/c1-28-16-11-15(23-29(26,27)12-7-3-2-4-8-12)17-18(19(16)22)21(25)14-10-6-5-9-13(14)20(17)24/h2-11,23H,22H2,1H3

InChI Key

ZUWHJJGOYZUNDW-UHFFFAOYSA-N

Smiles

COc1cc(NS(=O)(=O)c2ccccc2)c2C(=O)c3ccccc3C(=O)c2c1N

InChI

InChI=1S/C21H16N2O5S/c1-28-16-11-15(23-29(26,27)12-7-3-2-4-8-12)17-18(19(16)22)21(25)14-10-6-5-9-13(14)20(17)24/h2-11,23H,22H2,1H3

Property Name	Value
Molecular Formula	C21H16N2O5S1
Molecular Weight	408.08
AlogP	2.85
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	115.56
Molecular species	None
Aromatic Rings	3.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C21H16N2O5S1

Molecular Weight

408.08

AlogP

2.85

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

115.56

Molecular species

None

Aromatic Rings

3.0

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	69563-51-5
NORMAN SUSDAT
FDA SRS	BZF3HL8PG7
PubChem	112289
ChemSpider	100653.0

Resources

Reference

CAS NUMBER

69563-51-5

NORMAN SUSDAT

FDA SRS

BZF3HL8PG7

PubChem

112289

ChemSpider

100653.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

BENZENESULFONAMIDE, N-(4-AMINO-9,10-DIHYDRO-3-METHOXY-9,10-DIOXO-1-ANTHRACENYL)-

Structure

Physicochemical Descriptors

Cross References