EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I988R763P3
EPA CompTox	DTXSID0060515

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I988R763P3

EPA CompTox

DTXSID0060515


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


InChI Key	YBBLOADPFWKNGS-UHFFFAOYSA-N
Smiles	CN(C)C(=O)N
InChI	InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6)

InChI Key

YBBLOADPFWKNGS-UHFFFAOYSA-N

Smiles

CN(C)C(=O)N

InChI

InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6)

Property Name	Value
Molecular Formula	C3H8N2O1
Molecular Weight	88.06
AlogP	0.04
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	0.0
Polar Surface Area	47.32
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	6.0

Property Name

Value

Molecular Formula

C3H8N2O1

Molecular Weight

88.06

AlogP

0.04

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

0.0

Polar Surface Area

47.32

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

6.0

Resources	Reference
CAS NUMBER	598-94-7
NORMAN SUSDAT
FDA SRS	I988R763P3
PubChem	11737
ChemSpider	11244.0

Resources

Reference

CAS NUMBER

598-94-7

NORMAN SUSDAT

FDA SRS

I988R763P3

PubChem

11737

ChemSpider

11244.0


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).

1,1-DIMETHYLUREA

Structure

Physicochemical Descriptors

Cross References