EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90953753

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90953753


InChI Key	OXTQCKINYRBPJS-LUQRLMJOSA-N
Smiles	O=C(OC1C(O)C(OC1(OC2OC(CO)C(O)C(O)C2O)CO)CO)CCCCCCCCC
InChI	InChI=1/C22H40O12/c1-2-3-4-5-6-7-8-9-15(26)32-20-17(28)14(11-24)33-22(20,12-25)34-21-19(30)18(29)16(27)13(10-23)31-21/h13-14,16-21,23-25,27-30H,2-12H2,1H3

InChI Key

OXTQCKINYRBPJS-LUQRLMJOSA-N

Smiles

O=C(OC1C(O)C(OC1(OC2OC(CO)C(O)C(O)C2O)CO)CO)CCCCCCCCC

InChI

InChI=1/C22H40O12/c1-2-3-4-5-6-7-8-9-15(26)32-20-17(28)14(11-24)33-22(20,12-25)34-21-19(30)18(29)16(27)13(10-23)31-21/h13-14,16-21,23-25,27-30H,2-12H2,1H3

Property Name	Value
Molecular Formula	C22H40O12
Molecular Weight	496.25
AlogP	-1.7
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	14.0
Polar Surface Area	195.6
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C22H40O12

Molecular Weight

496.25

AlogP

-1.7

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

14.0

Polar Surface Area

195.6

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	31835-06-0
NORMAN SUSDAT
PubChem	21124776

Resources

Reference

CAS NUMBER

31835-06-0

NORMAN SUSDAT

PubChem

21124776

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

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Structure

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