EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID90996660

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID90996660


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


InChI Key	BTXGRKKCSCHUPX-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=CC2C3=NC4=CC=CC=5C=CC(=C(C45)N13)S(=O)(=O)NC=6C=CC=CC6
InChI	InChI=1/C24H15N3O3S/c28-24-18-11-5-4-10-17(18)23-25-19-12-6-7-15-13-14-20(22(21(15)19)27(23)24)31(29,30)26-16-8-2-1-3-9-16/h1-14,26H

InChI Key

BTXGRKKCSCHUPX-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=CC2C3=NC4=CC=CC=5C=CC(=C(C45)N13)S(=O)(=O)NC=6C=CC=CC6

InChI

InChI=1/C24H15N3O3S/c28-24-18-11-5-4-10-17(18)23-25-19-12-6-7-15-13-14-20(22(21(15)19)27(23)24)31(29,30)26-16-8-2-1-3-9-16/h1-14,26H

Property Name	Value
Molecular Formula	C24H15N3O3S
Molecular Weight	425.08
AlogP	4.69
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	78.84
Molecular species	None
Aromatic Rings	4.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C24H15N3O3S

Molecular Weight

425.08

AlogP

4.69

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

78.84

Molecular species

None

Aromatic Rings

4.0

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	75199-11-0
NORMAN SUSDAT
PubChem	92030346

Resources

Reference

CAS NUMBER

75199-11-0

NORMAN SUSDAT

PubChem

92030346


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).

12-OXO-N-PHENYL-12H-PHTHALOPERINESULPHONAMIDE

Structure

Physicochemical Descriptors

Cross References