EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form
UNII	ZV7823VVIM
EPA CompTox	DTXSID3062366

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form

UNII

ZV7823VVIM

EPA CompTox

DTXSID3062366


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


InChI Key	ADFXKUOMJKEIND-UHFFFAOYSA-N
Smiles	C1CCC(CC1)NC(=O)NC2CCCCC2
InChI	InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)

InChI Key

ADFXKUOMJKEIND-UHFFFAOYSA-N

Smiles

C1CCC(CC1)NC(=O)NC2CCCCC2

InChI

InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)

Property Name	Value
Molecular Formula	C13H24N2O1
Molecular Weight	224.19
AlogP	3.16
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	44.62
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H24N2O1

Molecular Weight

224.19

AlogP

3.16

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

44.62

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	2387-23-7
NORMAN SUSDAT
FDA SRS	ZV7823VVIM
PubChem	4277
ChemSpider	4126.0

Resources

Reference

CAS NUMBER

2387-23-7

NORMAN SUSDAT

FDA SRS

ZV7823VVIM

PubChem

4277

ChemSpider

4126.0


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-DICYCLOHEXYLUREA

Structure

Physicochemical Descriptors

Cross References