EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50240136

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50240136


InChI Key	DNRJFQQTUGFNFN-CVGILMMLSA-N
Smiles	CCCCCCCCCCCCO[C@@H](CO)[C@@H](O)[C@H](OCCCCCCCCCCCC)[C@@H](CO)OCCCCCCCCCCCC
InChI	InChI=1S/C42H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-46-39(37-43)41(45)42(48-36-33-30-27-24-21-18-15-12-9-6-3)40(38-44)47-35-32-29-26-23-20-17-14-11-8-5-2/h39-45H,4-38H2,1-3H3/t39-,40+,41+,42+/m0/s1

InChI Key

DNRJFQQTUGFNFN-CVGILMMLSA-N

Smiles

CCCCCCCCCCCCO[C@@H](CO)[C@@H](O)[C@H](OCCCCCCCCCCCC)[C@@H](CO)OCCCCCCCCCCCC

InChI

InChI=1S/C42H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-46-39(37-43)41(45)42(48-36-33-30-27-24-21-18-15-12-9-6-3)40(38-44)47-35-32-29-26-23-20-17-14-11-8-5-2/h39-45H,4-38H2,1-3H3/t39-,40+,41+,42+/m0/s1

Property Name	Value
Molecular Formula	C42H86O6
Molecular Weight	686.64
AlogP	11.25
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	41.0
Polar Surface Area	88.38
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C42H86O6

Molecular Weight

686.64

AlogP

11.25

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

41.0

Polar Surface Area

88.38

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	93982-46-8
NORMAN SUSDAT
PubChem	44147674
ChemSpider	21166409.0

Resources

Reference

CAS NUMBER

93982-46-8

NORMAN SUSDAT

PubChem

44147674

ChemSpider

21166409.0

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

2,4,5-TRI-O-DODECYL-D-GLUCITOL

Structure

Physicochemical Descriptors

Cross References