EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form
UNII	JH9H2PJG5L
EPA CompTox	DTXSID4069555

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form

UNII

JH9H2PJG5L

EPA CompTox

DTXSID4069555


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


InChI Key	ZVVKBAKPLNVTNG-UHFFFAOYSA-N
Smiles	CCCCCCc1ccc(cc1)C1CCCCC1
InChI	InChI=1S/C18H28/c1-2-3-4-6-9-16-12-14-18(15-13-16)17-10-7-5-8-11-17/h12-15,17H,2-11H2,1H3

InChI Key

ZVVKBAKPLNVTNG-UHFFFAOYSA-N

Smiles

CCCCCCc1ccc(cc1)C1CCCCC1

InChI

InChI=1S/C18H28/c1-2-3-4-6-9-16-12-14-18(15-13-16)17-10-7-5-8-11-17/h12-15,17H,2-11H2,1H3

Property Name	Value
Molecular Formula	C18H28
Molecular Weight	244.22
AlogP	5.86
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C18H28

Molecular Weight

244.22

AlogP

5.86

Hydrogen Bond Acceptor

0.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

6.0

Polar Surface Area

0.0

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	62268-71-7
NORMAN SUSDAT
FDA SRS	JH9H2PJG5L
PubChem	112824
ChemSpider	101118.0

Resources

Reference

CAS NUMBER

62268-71-7

NORMAN SUSDAT

FDA SRS

JH9H2PJG5L

PubChem

112824

ChemSpider

101118.0


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-CYCLOHEXYL-4-HEXYLBENZENE

Structure

Physicochemical Descriptors

Cross References