EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80240088

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80240088


InChI Key	FFSLFIYMXFVLQN-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCOC(Cc1ccccc1)OCCCCCCCCCCC
InChI	InChI=1S/C30H54O2/c1-3-5-7-9-11-13-15-17-22-26-31-30(28-29-24-20-19-21-25-29)32-27-23-18-16-14-12-10-8-6-4-2/h19-21,24-25,30H,3-18,22-23,26-28H2,1-2H3

InChI Key

FFSLFIYMXFVLQN-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCOC(Cc1ccccc1)OCCCCCCCCCCC

InChI

InChI=1S/C30H54O2/c1-3-5-7-9-11-13-15-17-22-26-31-30(28-29-24-20-19-21-25-29)32-27-23-18-16-14-12-10-8-6-4-2/h19-21,24-25,30H,3-18,22-23,26-28H2,1-2H3

Property Name	Value
Molecular Formula	C30H54O2
Molecular Weight	446.41
AlogP	9.65
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	24.0
Polar Surface Area	18.46
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C30H54O2

Molecular Weight

446.41

AlogP

9.65

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

24.0

Polar Surface Area

18.46

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	93981-52-3
NORMAN SUSDAT
PubChem	3023162
ChemSpider	2289451.0

Resources

Reference

CAS NUMBER

93981-52-3

NORMAN SUSDAT

PubChem

3023162

ChemSpider

2289451.0


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).

(2,2-BIS(UNDECYLOXY)ETHYL)BENZENE

Structure

Physicochemical Descriptors

Cross References