EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YD5EC2W2Z5
EPA CompTox	DTXSID601351400

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YD5EC2W2Z5

EPA CompTox

DTXSID601351400


InChI Key	MJBAKMXCLOFQBX-NCFXGAEVSA-N
Smiles	C[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]2O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]1O
InChI	InChI=1S/C12H22O25S5/c1-3-5(13)7(34-39(18,19)20)10(37-42(27,28)29)12(31-3)30-2-4-6(33-38(15,16)17)8(35-40(21,22)23)9(11(14)32-4)36-41(24,25)26/h3-14H,2H2,1H3,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1

InChI Key

MJBAKMXCLOFQBX-NCFXGAEVSA-N

Smiles

C[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]2O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]1O

InChI

InChI=1S/C12H22O25S5/c1-3-5(13)7(34-39(18,19)20)10(37-42(27,28)29)12(31-3)30-2-4-6(33-38(15,16)17)8(35-40(21,22)23)9(11(14)32-4)36-41(24,25)26/h3-14H,2H2,1H3,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1

Property Name	Value
Molecular Formula	C12H22O25S5
Molecular Weight	725.91
AlogP	-5.23
Hydrogen Bond Acceptor	20.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	13.0
Polar Surface Area	386.15
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C12H22O25S5

Molecular Weight

725.91

AlogP

-5.23

Hydrogen Bond Acceptor

20.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

13.0

Polar Surface Area

386.15

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	37209-31-7
NORMAN SUSDAT
FDA SRS	YD5EC2W2Z5

Resources

Reference

CAS NUMBER

37209-31-7

NORMAN SUSDAT

FDA SRS

YD5EC2W2Z5

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

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