EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T81TP489AF
EPA CompTox	DTXSID0044365

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T81TP489AF

EPA CompTox

DTXSID0044365


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


InChI Key	JLEHSYHLHLHPAL-UHFFFAOYSA-N
Smiles	CC(C)(C)NC(=O)N
InChI	InChI=1S/C5H12N2O/c1-5(2,3)7-4(6)8/h1-3H3,(H3,6,7,8)

InChI Key

JLEHSYHLHLHPAL-UHFFFAOYSA-N

Smiles

CC(C)(C)NC(=O)N

InChI

InChI=1S/C5H12N2O/c1-5(2,3)7-4(6)8/h1-3H3,(H3,6,7,8)

Property Name	Value
Molecular Formula	C5H12N2O1
Molecular Weight	116.09
AlogP	0.87
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	0.0
Polar Surface Area	56.11
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C5H12N2O1

Molecular Weight

116.09

AlogP

0.87

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

0.0

Polar Surface Area

56.11

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	1118-12-3
NORMAN SUSDAT
FDA SRS	T81TP489AF
PubChem	14233
ChemSpider	13597.0

Resources

Reference

CAS NUMBER

1118-12-3

NORMAN SUSDAT

FDA SRS

T81TP489AF

PubChem

14233

ChemSpider

13597.0


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-DIMETHYLETHYL)UREA

Structure

Physicochemical Descriptors

Cross References