EcoDrugPlus


Synonyms	Drometrizole NSC-91885
Status
Molecule Category	UNKNOWN
UNII	5X93W9OFZL
EPA CompTox	DTXSID1027479

Synonyms

Drometrizole

NSC-91885

Status

Molecule Category

UNKNOWN

UNII

5X93W9OFZL

EPA CompTox

DTXSID1027479


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


InChI Key	MCPKSFINULVDNX-UHFFFAOYSA-N
Smiles	Cc1ccc(O)c(-n2nc3ccccc3n2)c1
InChI	InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3

InChI Key

MCPKSFINULVDNX-UHFFFAOYSA-N

Smiles

Cc1ccc(O)c(-n2nc3ccccc3n2)c1

InChI

InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3

Property Name	Value
Molecular Formula	C13H11N3O
Molecular Weight	225.25
AlogP	2.43
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	50.94
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H11N3O

Molecular Weight

225.25

AlogP

2.43

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

50.94

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

17.0

Resources	Reference
ChEBI	134926
ChEMBL	CHEMBL1564747
DrugCentral	3166
FDA SRS	5X93W9OFZL
PubChem	17113
SureChEMBL	SCHEMBL15616
ZINC	ZINC000000001336

Resources

Reference

ChEBI

ChEMBL

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).

DROMETRIZOLE

Structure

Physicochemical Descriptors

Cross References