EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A3Q367XWX9
EPA CompTox	DTXSID60215512

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A3Q367XWX9

EPA CompTox

DTXSID60215512


InChI Key	SJRXVLUZMMDCNG-KKPQBLLMSA-N
Smiles	OC[C@H]1O[C@H](Oc2c3oc(c(O)c(=O)c3c(O)cc2O)c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21-/m1/s1

InChI Key

SJRXVLUZMMDCNG-KKPQBLLMSA-N

Smiles

OC[C@H]1O[C@H](Oc2c3oc(c(O)c(=O)c3c(O)cc2O)c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21-/m1/s1

Property Name	Value
Molecular Formula	C21H20O13
Molecular Weight	480.09
AlogP	-0.83
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	4.0
Polar Surface Area	230.74
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C21H20O13

Molecular Weight

480.09

AlogP

-0.83

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

4.0

Polar Surface Area

230.74

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	652-78-8
NORMAN SUSDAT
FDA SRS	A3Q367XWX9
PubChem	5281621
ChemSpider	16498787.0

Resources

Reference

CAS NUMBER

652-78-8

NORMAN SUSDAT

FDA SRS

A3Q367XWX9

PubChem

5281621

ChemSpider

16498787.0

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, 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

GOSSYPIN

Structure

Physicochemical Descriptors

Cross References