EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00979686

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00979686


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


InChI Key	WIMIJTPDFXENMF-UHFFFAOYSA-N
Smiles	OC1=CC=C(O)C(=C1C(C)CCCCCCCCCCCC)C(C)CCCCCCCCCCCCCC
InChI	InChI=1/C36H66O2/c1-5-7-9-11-13-15-17-18-20-22-24-26-28-32(4)36-34(38)30-29-33(37)35(36)31(3)27-25-23-21-19-16-14-12-10-8-6-2/h29-32,37-38H,5-28H2,1-4H3

InChI Key

WIMIJTPDFXENMF-UHFFFAOYSA-N

Smiles

OC1=CC=C(O)C(=C1C(C)CCCCCCCCCCCC)C(C)CCCCCCCCCCCCCC

InChI

InChI=1/C36H66O2/c1-5-7-9-11-13-15-17-18-20-22-24-26-28-32(4)36-34(38)30-29-33(37)35(36)31(3)27-25-23-21-19-16-14-12-10-8-6-2/h29-32,37-38H,5-28H2,1-4H3

Property Name	Value
Molecular Formula	C36H66O2
Molecular Weight	530.51
AlogP	12.71
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	26.0
Polar Surface Area	40.46
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C36H66O2

Molecular Weight

530.51

AlogP

12.71

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

26.0

Polar Surface Area

40.46

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	63451-53-6
NORMAN SUSDAT
PubChem	21118953

Resources

Reference

CAS NUMBER

63451-53-6

NORMAN SUSDAT

PubChem

21118953


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-METHYLPENTADECYL)(1-METHYLTRIDECYL)HYDROQUINONE

Structure

Physicochemical Descriptors

Cross References