EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9VP70K75OK
EPA CompTox	DTXSID90190287

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9VP70K75OK

EPA CompTox

DTXSID90190287


InChI Key	SGEWCQFRYRRZDC-VPRICQMDSA-N
Smiles	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O
InChI	InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1

InChI Key

SGEWCQFRYRRZDC-VPRICQMDSA-N

Smiles

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O

InChI

InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1

Property Name	Value
Molecular Formula	C21H20O10
Molecular Weight	432.11
AlogP	0.09
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	3.0
Polar Surface Area	181.05
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C21H20O10

Molecular Weight

432.11

AlogP

0.09

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

3.0

Polar Surface Area

181.05

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	3681-93-4
NORMAN SUSDAT
FDA SRS	9VP70K75OK
PubChem	5280441
ChemSpider	4444098.0

Resources

Reference

CAS NUMBER

3681-93-4

NORMAN SUSDAT

FDA SRS

9VP70K75OK

PubChem

5280441

ChemSpider

4444098.0

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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