EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KMA8ZVL3X3
EPA CompTox	DTXSID70217426

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KMA8ZVL3X3

EPA CompTox

DTXSID70217426


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


InChI Key	ZEKJTVBUDUYZOU-UHFFFAOYSA-N
Smiles	O=c1[nH]c(=O)c2c([nH]1)c(=O)[nH]c(=O)[nH]2
InChI	InChI=1S/C6H4N4O4/c11-3-1-2(8-6(14)9-3)4(12)10-5(13)7-1/h(H2,7,10,12,13)(H2,8,9,11,14)

InChI Key

ZEKJTVBUDUYZOU-UHFFFAOYSA-N

Smiles

O=c1[nH]c(=O)c2c([nH]1)c(=O)[nH]c(=O)[nH]2

InChI

InChI=1S/C6H4N4O4/c11-3-1-2(8-6(14)9-3)4(12)10-5(13)7-1/h(H2,7,10,12,13)(H2,8,9,11,14)

Property Name	Value
Molecular Formula	C6H4N4O4
Molecular Weight	196.02
AlogP	-0.76
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	0.0
Polar Surface Area	132.48
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C6H4N4O4

Molecular Weight

196.02

AlogP

-0.76

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

0.0

Polar Surface Area

132.48

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	6713-54-8
NORMAN SUSDAT
FDA SRS	KMA8ZVL3X3
PubChem	81210
ChemSpider	73268.0

Resources

Reference

CAS NUMBER

6713-54-8

NORMAN SUSDAT

FDA SRS

KMA8ZVL3X3

PubChem

81210

ChemSpider

73268.0


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).

1,5-DIHYDROPYRIMIDO(5,4-D)PYRIMIDINE-2,4,6,8(3H,7H)TETRONE

Structure

Physicochemical Descriptors

Cross References