EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID6051302

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID6051302


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


InChI Key	VLBZQNHLWMFCEI-UHFFFAOYSA-N
Smiles	CCCCCCCCCC1=CC(C)=CC(CC2=CC(C)=CC(CC3=CC(C)=CC(CCCCCCCCC)=C3O)=C2O)=C1O
InChI	InChI=1S/C41H60O3/c1-6-8-10-12-14-16-18-20-33-22-30(3)24-35(39(33)42)28-37-26-32(5)27-38(41(37)44)29-36-25-31(4)23-34(40(36)43)21-19-17-15-13-11-9-7-2/h22-27,42-44H,6-21,28-29H2,1-5H3

InChI Key

VLBZQNHLWMFCEI-UHFFFAOYSA-N

Smiles

CCCCCCCCCC1=CC(C)=CC(CC2=CC(C)=CC(CC3=CC(C)=CC(CCCCCCCCC)=C3O)=C2O)=C1O

InChI

InChI=1S/C41H60O3/c1-6-8-10-12-14-16-18-20-33-22-30(3)24-35(39(33)42)28-37-26-32(5)27-38(41(37)44)29-36-25-31(4)23-34(40(36)43)21-19-17-15-13-11-9-7-2/h22-27,42-44H,6-21,28-29H2,1-5H3

Property Name	Value
Molecular Formula	C41H60O3
Molecular Weight	600.45
AlogP	11.5
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	20.0
Polar Surface Area	60.69
Molecular species	None
Aromatic Rings	3.0
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C41H60O3

Molecular Weight

600.45

AlogP

11.5

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

20.0

Polar Surface Area

60.69

Molecular species

None

Aromatic Rings

3.0

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	17201-15-9
NORMAN SUSDAT
PubChem	15685507

Resources

Reference

CAS NUMBER

17201-15-9

NORMAN SUSDAT

PubChem

15685507


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-BIS((2-HYDROXY-5-METHYL-3- NONYLPHENYL)METHYL)-4-METHYLPHENOL

Structure

Physicochemical Descriptors

Cross References