EcoDrugPlus


Keyword(s):	Industrial Chemicals
Molecule Category	Free-form
UNII	60AH9J603Y
EPA CompTox	DTXSID4063870

Keyword(s):

Industrial Chemicals

Molecule Category

Free-form

UNII

60AH9J603Y

EPA CompTox

DTXSID4063870


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


InChI Key	KSPSGLZRAWUOKJ-UHFFFAOYSA-N
Smiles	OC=1C(=CC(=CC1C(C)(C)C)C(C)C)C(C)(C)C
InChI	InChI=1/C17H28O/c1-11(2)12-9-13(16(3,4)5)15(18)14(10-12)17(6,7)8/h9-11,18H,1-8H3

InChI Key

KSPSGLZRAWUOKJ-UHFFFAOYSA-N

Smiles

OC=1C(=CC(=CC1C(C)(C)C)C(C)C)C(C)(C)C

InChI

InChI=1/C17H28O/c1-11(2)12-9-13(16(3,4)5)15(18)14(10-12)17(6,7)8/h9-11,18H,1-8H3

Property Name	Value
Molecular Formula	C17H28O
Molecular Weight	248.21
AlogP	5.11
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C17H28O

Molecular Weight

248.21

AlogP

5.11

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	5427-03-2
NORMAN SUSDAT
FDA SRS	60AH9J603Y
PubChem	79476

Resources

Reference

CAS NUMBER

5427-03-2

NORMAN SUSDAT

FDA SRS

60AH9J603Y

PubChem

79476


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).

2,6-DI-TERT-BUTYL-4-ISOPROPYLPHENOL

Structure

Physicochemical Descriptors

Cross References