EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WY9UJ56XWK
EPA CompTox	DTXSID20195129

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WY9UJ56XWK

EPA CompTox

DTXSID20195129


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


InChI Key	QCDMYEHBRNFUQG-UHFFFAOYSA-N
Smiles	O=c1[nH]n(cn1)c1ccccc1
InChI	InChI=1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)

InChI Key

QCDMYEHBRNFUQG-UHFFFAOYSA-N

Smiles

O=c1[nH]n(cn1)c1ccccc1

InChI

InChI=1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)

Property Name	Value
Molecular Formula	C8H7N3O1
Molecular Weight	161.06
AlogP	0.97
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	50.94
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H7N3O1

Molecular Weight

161.06

AlogP

0.97

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

50.94

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	4231-68-9
NORMAN SUSDAT
FDA SRS	WY9UJ56XWK
PubChem	77910
ChemSpider	70301.0

Resources

Reference

CAS NUMBER

4231-68-9

NORMAN SUSDAT

FDA SRS

WY9UJ56XWK

PubChem

77910

ChemSpider

70301.0


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).

1,2-DIHYDRO-1-PHENYL-3H-1,2,4-TRIAZOL-3-ONE

Structure

Physicochemical Descriptors

Cross References