EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40181044

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40181044


InChI Key	RISFDIQRSIKVAS-FOGKZQIUSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OC1COC(C(O)CO)C1OC(=O)CCCCCCCCCCCCCCCCC
InChI	InChI=1S/C42H80O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)48-38-36-47-41(37(44)35-43)42(38)49-40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-44H,3-36H2,1-2H3/t37-,38-,41-,42-/m0/s1

InChI Key

RISFDIQRSIKVAS-FOGKZQIUSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OC1COC(C(O)CO)C1OC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C42H80O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)48-38-36-47-41(37(44)35-43)42(38)49-40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-44H,3-36H2,1-2H3/t37-,38-,41-,42-/m0/s1

Property Name	Value
Molecular Formula	C42H80O7
Molecular Weight	696.59
AlogP	11.09
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	36.0
Polar Surface Area	102.29
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C42H80O7

Molecular Weight

696.59

AlogP

11.09

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

36.0

Polar Surface Area

102.29

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	26446-39-9
NORMAN SUSDAT
PubChem	56842006
ChemSpider	21173104.0

Resources

Reference

CAS NUMBER

26446-39-9

NORMAN SUSDAT

PubChem

56842006

ChemSpider

21173104.0

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

1,4-ANHYDRO-D-GLUCITOL DISTEARATE

Structure

Physicochemical Descriptors

Cross References