EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	B38ZZ8C206
EPA CompTox	DTXSID4025402

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

B38ZZ8C206

EPA CompTox

DTXSID4025402


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


InChI Key	LIKMAJRDDDTEIG-UHFFFAOYSA-N
Smiles	CCCCC=C
InChI	InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3

InChI Key

LIKMAJRDDDTEIG-UHFFFAOYSA-N

Smiles

CCCCC=C

InChI

InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3

Property Name	Value
Molecular Formula	C6H12
Molecular Weight	84.09
AlogP	2.36
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	6.0

Property Name

Value

Molecular Formula

C6H12

Molecular Weight

84.09

AlogP

2.36

Hydrogen Bond Acceptor

0.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

3.0

Polar Surface Area

0.0

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

6.0

Resources	Reference
CAS NUMBER	592-41-6
NORMAN SUSDAT
FDA SRS	B38ZZ8C206
PubChem	11597
ChemSpider	11109.0

Resources

Reference

CAS NUMBER

592-41-6

NORMAN SUSDAT

FDA SRS

B38ZZ8C206

PubChem

11597

ChemSpider

11109.0


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-HEXENE

Structure

Physicochemical Descriptors

Cross References