EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6FB2UN6CUR
EPA CompTox	DTXSID30211369

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6FB2UN6CUR

EPA CompTox

DTXSID30211369


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


InChI Key	AWHORBWDEKTQAX-UHFFFAOYSA-N
Smiles	CCCNC(=O)NCCC
InChI	InChI=1S/C7H16N2O/c1-3-5-8-7(10)9-6-4-2/h3-6H2,1-2H3,(H2,8,9,10)

InChI Key

AWHORBWDEKTQAX-UHFFFAOYSA-N

Smiles

CCCNC(=O)NCCC

InChI

InChI=1S/C7H16N2O/c1-3-5-8-7(10)9-6-4-2/h3-6H2,1-2H3,(H2,8,9,10)

Property Name	Value
Molecular Formula	C7H16N2O1
Molecular Weight	144.13
AlogP	1.31
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	44.62
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H16N2O1

Molecular Weight

144.13

AlogP

1.31

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

44.62

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	623-95-0
NORMAN SUSDAT
FDA SRS	6FB2UN6CUR
PubChem	69343
ChemSpider	62552.0

Resources

Reference

CAS NUMBER

623-95-0

NORMAN SUSDAT

FDA SRS

6FB2UN6CUR

PubChem

69343

ChemSpider

62552.0


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).

1,3-DIPROPYLUREA

Structure

Physicochemical Descriptors

Cross References