EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3058795

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3058795


InChI Key	IWDDXZKCDHOOSF-UHFFFAOYSA-N
Smiles	OC1(C(=O)NC(=O)NC1=O)C1(O)C(=O)NC(=O)NC1=O
InChI	InChI=1S/C8H6N4O8/c13-1-7(19,2(14)10-5(17)9-1)8(20)3(15)11-6(18)12-4(8)16/h19-20H,(H2,9,10,13,14,17)(H2,11,12,15,16,18)

InChI Key

IWDDXZKCDHOOSF-UHFFFAOYSA-N

Smiles

OC1(C(=O)NC(=O)NC1=O)C1(O)C(=O)NC(=O)NC1=O

InChI

InChI=1S/C8H6N4O8/c13-1-7(19,2(14)10-5(17)9-1)8(20)3(15)11-6(18)12-4(8)16/h19-20H,(H2,9,10,13,14,17)(H2,11,12,15,16,18)

Property Name	Value
Molecular Formula	C8H6N4O8
Molecular Weight	286.02
AlogP	-1.46
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	1.0
Polar Surface Area	204.96
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C8H6N4O8

Molecular Weight

286.02

AlogP

-1.46

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

1.0

Polar Surface Area

204.96

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	76-24-4
NORMAN SUSDAT
PubChem	6435
ChemSpider	6195.0

Resources

Reference

CAS NUMBER

76-24-4

NORMAN SUSDAT

PubChem

6435

ChemSpider

6195.0


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).

[5,5'-BIPYRIMIDINE]-2,2',4,4',6,6'(1H,1'H,3H,3'H,5H,5'H)-HEXONE, 5,5'-DIHYDROXY-

Structure

Physicochemical Descriptors

Cross References