EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LSB8HDX4E5

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LSB8HDX4E5


InChI Key	DLIKSSGEMUFQOK-SFTVRKLSSA-N
Smiles	C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O
InChI	InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1

InChI Key

DLIKSSGEMUFQOK-SFTVRKLSSA-N

Smiles

C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O

InChI

InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1

Property Name	Value
Molecular Formula	C21H22O10
Molecular Weight	434.12
AlogP	-0.02
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	166.14
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C21H22O10

Molecular Weight

434.12

AlogP

-0.02

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

166.14

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	529-55-5
NORMAN SUSDAT
FDA SRS	LSB8HDX4E5
PubChem	92794
ChemSpider	8086418.0

Resources

Reference

CAS NUMBER

529-55-5

NORMAN SUSDAT

FDA SRS

LSB8HDX4E5

PubChem

92794

ChemSpider

8086418.0

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

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Structure

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