EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	EDH7CNS75I
EPA CompTox	DTXSID4049038

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

EDH7CNS75I

EPA CompTox

DTXSID4049038


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


InChI Key	SWELIMKTDYHAOY-UHFFFAOYSA-N
Smiles	Oc1cc(N)[nH]c(=N)n1
InChI	InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)

InChI Key

SWELIMKTDYHAOY-UHFFFAOYSA-N

Smiles

Oc1cc(N)[nH]c(=N)n1

InChI

InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)

Property Name	Value
Molecular Formula	C4H6N4O1
Molecular Weight	126.05
AlogP	-0.82
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	0.0
Polar Surface Area	98.78
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C4H6N4O1

Molecular Weight

126.05

AlogP

-0.82

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

0.0

Polar Surface Area

98.78

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	195-66-4
NORMAN SUSDAT
FDA SRS	EDH7CNS75I
PubChem	2944
ChemSpider	2840.0

Resources

Reference

CAS NUMBER

195-66-4

NORMAN SUSDAT

FDA SRS

EDH7CNS75I

PubChem

2944

ChemSpider

2840.0


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).

2,4-DIAMINO-6-HYDROXYPYRIMIDINE

Structure

Physicochemical Descriptors

Cross References