EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40240584

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40240584


InChI Key	MOTDKJOPTZYSEJ-IRCOFANPSA-N
Smiles	CC(=O)OC[C@@H](OC(C)=O)[C@H]1OC[C@H](O)[C@H]1OC(C)=O
InChI	InChI=1S/C12H18O8/c1-6(13)17-5-10(19-7(2)14)12-11(20-8(3)15)9(16)4-18-12/h9-12,16H,4-5H2,1-3H3/t9-,10+,11+,12+/m0/s1

InChI Key

MOTDKJOPTZYSEJ-IRCOFANPSA-N

Smiles

CC(=O)OC[C@@H](OC(C)=O)[C@H]1OC[C@H](O)[C@H]1OC(C)=O

InChI

InChI=1S/C12H18O8/c1-6(13)17-5-10(19-7(2)14)12-11(20-8(3)15)9(16)4-18-12/h9-12,16H,4-5H2,1-3H3/t9-,10+,11+,12+/m0/s1

Property Name	Value
Molecular Formula	C12H18O8
Molecular Weight	290.1
AlogP	-0.83
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	108.36
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H18O8

Molecular Weight

290.1

AlogP

-0.83

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

108.36

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	94108-70-0
NORMAN SUSDAT
PubChem	56841177
ChemSpider	21166764.0

Resources

Reference

CAS NUMBER

94108-70-0

NORMAN SUSDAT

PubChem

56841177

ChemSpider

21166764.0

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 3,5,6-TRIACETATE

Structure

Physicochemical Descriptors

Cross References