EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
UNII	6Q5S1IRJ4Q
EPA CompTox	DTXSID8027581

Keyword(s):

Drinking Water Chemicals ; Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

UNII

6Q5S1IRJ4Q

EPA CompTox

DTXSID8027581


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


InChI Key	ZOLLIQAKMYWTBR-UHFFFAOYSA-N
Smiles	C1CC=C/CCC=C/CCC=C1
InChI	InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2

InChI Key

ZOLLIQAKMYWTBR-UHFFFAOYSA-N

Smiles

C1CC=C/CCC=C/CCC=C1

InChI

InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2

Property Name	Value
Molecular Formula	C12H18
Molecular Weight	162.14
AlogP	4.01
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C12H18

Molecular Weight

162.14

AlogP

4.01

Hydrogen Bond Acceptor

0.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

0.0

Polar Surface Area

0.0

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	4904-61-4
NORMAN SUSDAT
FDA SRS	6Q5S1IRJ4Q
PubChem	5357179
ChemSpider	553643.0

Resources

Reference

CAS NUMBER

4904-61-4

NORMAN SUSDAT

FDA SRS

6Q5S1IRJ4Q

PubChem

5357179

ChemSpider

553643.0


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).

1,5,9-CYCLODODECATRIENE

Structure

Physicochemical Descriptors

Cross References