EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E0LN4V7EY4
EPA CompTox	DTXSID1044518

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E0LN4V7EY4

EPA CompTox

DTXSID1044518


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


InChI Key	CQUAYTJDLQBXCQ-NHYWBVRUSA-N
Smiles	CC1(C)CCC=C2C(C)(C)C3CCC12C3
InChI	InChI=1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3/t11-,15-/m0/s1

InChI Key

CQUAYTJDLQBXCQ-NHYWBVRUSA-N

Smiles

CC1(C)CCC=C2C(C)(C)C3CCC12C3

InChI

InChI=1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3/t11-,15-/m0/s1

Property Name	Value
Molecular Formula	C15H24
Molecular Weight	204.19
AlogP	4.56
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	15.0

Property Name

Value

Molecular Formula

C15H24

Molecular Weight

204.19

AlogP

4.56

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

15.0

Resources	Reference
CAS NUMBER	1135-66-6
NORMAN SUSDAT
FDA SRS	E0LN4V7EY4
PubChem	102562
ChemSpider	92636.0

Resources

Reference

CAS NUMBER

1135-66-6

NORMAN SUSDAT

FDA SRS

E0LN4V7EY4

PubChem

102562

ChemSpider

92636.0


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).

(-)-ISOLONGIFOLENE

Structure

Physicochemical Descriptors

Cross References