EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7MUS7RP47D
EPA CompTox	DTXSID0035952

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7MUS7RP47D

EPA CompTox

DTXSID0035952


InChI Key	NQNJAPFIRPKTAS-OASARBKBSA-N
Smiles	O=C(OC1C(O)C(OC1(OC2OC(CO)C(O)C(O)C2O)CO)CO)CCCCCCC
InChI	InChI=1/C20H36O12/c1-2-3-4-5-6-7-13(24)30-18-15(26)12(9-22)31-20(18,10-23)32-19-17(28)16(27)14(25)11(8-21)29-19/h11-12,14-19,21-23,25-28H,2-10H2,1H3

InChI Key

NQNJAPFIRPKTAS-OASARBKBSA-N

Smiles

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

InChI

InChI=1/C20H36O12/c1-2-3-4-5-6-7-13(24)30-18-15(26)12(9-22)31-20(18,10-23)32-19-17(28)16(27)14(25)11(8-21)29-19/h11-12,14-19,21-23,25-28H,2-10H2,1H3

Property Name	Value
Molecular Formula	C20H36O12
Molecular Weight	468.22
AlogP	-2.48
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	12.0
Polar Surface Area	195.6
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C20H36O12

Molecular Weight

468.22

AlogP

-2.48

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

12.0

Polar Surface Area

195.6

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	42922-74-7
NORMAN SUSDAT
FDA SRS	7MUS7RP47D
PubChem	20832784

Resources

Reference

CAS NUMBER

42922-74-7

NORMAN SUSDAT

FDA SRS

7MUS7RP47D

PubChem

20832784

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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