EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form
EPA CompTox	DTXSID701019401

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form

EPA CompTox

DTXSID701019401


InChI Key	GCSPRLPXTPMSTL-IBDNADADSA-N
Smiles	CCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O
InChI	InChI=1S/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-17(28)36-24(22(33)20(31)18(29)15(12-25)35-24)23(14-27)21(32)19(30)16(13-26)34-23/h15-16,18-22,25-27,29-33H,2-14H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23+,24+/m1/s1

InChI Key

GCSPRLPXTPMSTL-IBDNADADSA-N

Smiles

CCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O

InChI

InChI=1S/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-17(28)36-24(22(33)20(31)18(29)15(12-25)35-24)23(14-27)21(32)19(30)16(13-26)34-23/h15-16,18-22,25-27,29-33H,2-14H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23+,24+/m1/s1

Property Name	Value
Molecular Formula	C24H44O12
Molecular Weight	524.28
AlogP	-1.54
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	15.0
Polar Surface Area	206.6
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C24H44O12

Molecular Weight

524.28

AlogP

-1.54

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

15.0

Polar Surface Area

206.6

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	25339-99-5
NORMAN SUSDAT
PubChem	5360776
ChemSpider	4514588.0

Resources

Reference

CAS NUMBER

25339-99-5

NORMAN SUSDAT

PubChem

5360776

ChemSpider

4514588.0

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

BETA-D-FRUCTOFURANOSYL-ALPHA-D-GLUCOPYRANOSIDE, MONODODECANOATE

Structure

Physicochemical Descriptors

Cross References