EcoDrugPlus


Synonyms	Benoral Benorilate Benorylate Fenasprate Triadol WIN 11450 WIN-11450
Status
Molecule Category	Free-form
ATC	N02BA10
UNII	W1QX9DV96G
EPA CompTox	DTXSID5022649

Synonyms

Benoral

Benorilate

Benorylate

Fenasprate

Triadol

WIN 11450

WIN-11450

Status

Molecule Category

Free-form

ATC

N02BA10

UNII

W1QX9DV96G

EPA CompTox

DTXSID5022649


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


InChI Key	FEJKLNWAOXSSNR-UHFFFAOYSA-N
Smiles	CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1
InChI	InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)

InChI Key

FEJKLNWAOXSSNR-UHFFFAOYSA-N

Smiles

CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1

InChI

InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)

Property Name	Value
Molecular Formula	C17H15NO5
Molecular Weight	313.31
AlogP	2.79
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	81.7
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H15NO5

Molecular Weight

313.31

AlogP

2.79

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

81.7

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

23.0

Resources	Reference
ChEBI	135340
ChEMBL	CHEMBL162036
DrugBank	DB13657
DrugCentral	310
FDA SRS	W1QX9DV96G
PubChem	21102
SureChEMBL	SCHEMBL25167
ZINC	ZINC000000001003

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

PubChem

SureChEMBL

ZINC


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).

BENORILATE

Structure

Physicochemical Descriptors

Cross References