EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R0ZB2556P8

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R0ZB2556P8


InChI Key	QUEDXNHFTDJVIY-UHFFFAOYSA-N
Smiles	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2cc(O)c(C)c(C)c2O1
InChI	InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3

InChI Key

QUEDXNHFTDJVIY-UHFFFAOYSA-N

Smiles

CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2cc(O)c(C)c(C)c2O1

InChI

InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3

Property Name	Value
Molecular Formula	C28H48O2
Molecular Weight	416.37
AlogP	8.53
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	29.46
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C28H48O2

Molecular Weight

416.37

AlogP

8.53

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

29.46

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	1406-66-2
NORMAN SUSDAT
FDA SRS	R0ZB2556P8
PubChem	14986
ChemSpider	14266.0

Resources

Reference

CAS NUMBER

1406-66-2

NORMAN SUSDAT

FDA SRS

R0ZB2556P8

PubChem

14986

ChemSpider

14266.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TOCOPHEROLS

Structure

Physicochemical Descriptors

Cross References