EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	69VIB0J2WK
EPA CompTox	DTXSID70904581

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

69VIB0J2WK

EPA CompTox

DTXSID70904581


InChI Key	AFHJQYHRLPMKHU-WEZNYRQKSA-N
Smiles	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12
InChI	InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1

InChI Key

AFHJQYHRLPMKHU-WEZNYRQKSA-N

Smiles

OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12

InChI

InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1

Property Name	Value
Molecular Formula	C21H22O9
Molecular Weight	418.13
AlogP	-0.89
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	3.0
Polar Surface Area	167.91
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C21H22O9

Molecular Weight

418.13

AlogP

-0.89

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

3.0

Polar Surface Area

167.91

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	28371-16-6
NORMAN SUSDAT
FDA SRS	69VIB0J2WK
PubChem	14989
ChemSpider	14269.0

Resources

Reference

CAS NUMBER

28371-16-6

NORMAN SUSDAT

FDA SRS

69VIB0J2WK

PubChem

14989

ChemSpider

14269.0

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

ALOIN B

Structure

Physicochemical Descriptors

Cross References