EcoDrugPlus


Keyword(s):	Human Neurotoxin ; Indoor Environment Substances
Molecule Category	Free-form
EPA CompTox	DTXSID0026044

Keyword(s):

Human Neurotoxin ; Indoor Environment Substances

Molecule Category

Free-form

EPA CompTox

DTXSID0026044


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


InChI Key	YYGNTYWPHWGJRM-AAJYLUCBSA-N
Smiles	CC(C)=CCCC(C)=CCCC(C)=CCCC=C(/C)CCC=C(/C)CCC=C(C)C
InChI	InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+

InChI Key

YYGNTYWPHWGJRM-AAJYLUCBSA-N

Smiles

CC(C)=CCCC(C)=CCCC(C)=CCCC=C(/C)CCC=C(/C)CCC=C(C)C

InChI

InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+

Property Name	Value
Molecular Formula	C30H50
Molecular Weight	410.39
AlogP	10.61
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	15.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C30H50

Molecular Weight

410.39

AlogP

10.61

Hydrogen Bond Acceptor

0.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

15.0

Polar Surface Area

0.0

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	111-02-4
NORMAN SUSDAT
PubChem	638072
ChemSpider	553635.0

Resources

Reference

CAS NUMBER

111-02-4

NORMAN SUSDAT

PubChem

638072

ChemSpider

553635.0


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).

(E)-SQUALENE

Structure

Physicochemical Descriptors

Cross References