EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z61UN6MHB7
EPA CompTox	DTXSID50202496

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z61UN6MHB7

EPA CompTox

DTXSID50202496


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


InChI Key	BYXCFUMGEBZDDI-UHFFFAOYSA-N
Smiles	CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C
InChI	InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)

InChI Key

BYXCFUMGEBZDDI-UHFFFAOYSA-N

Smiles

CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)

Property Name	Value
Molecular Formula	C8H10N4O3
Molecular Weight	210.08
AlogP	-1.32
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	82.05
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C8H10N4O3

Molecular Weight

210.08

AlogP

-1.32

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

0.0

Polar Surface Area

82.05

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	5415-44-1
NORMAN SUSDAT
FDA SRS	Z61UN6MHB7
PubChem	79437
ChemSpider	71754.0

Resources

Reference

CAS NUMBER

5415-44-1

NORMAN SUSDAT

FDA SRS

Z61UN6MHB7

PubChem

79437

ChemSpider

71754.0


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).

1,3,7-TRIMETHYLURIC ACID

Structure

Physicochemical Descriptors

Cross References