EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AN96CW6CSU
EPA CompTox	DTXSID10191751

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AN96CW6CSU

EPA CompTox

DTXSID10191751


InChI Key	KFJNVVJUICKJEQ-LQDZTQBFSA-N
Smiles	COc1cc(=O)oc(c1)c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)cc1C
InChI	InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19+/m1/s1

InChI Key

KFJNVVJUICKJEQ-LQDZTQBFSA-N

Smiles

COc1cc(=O)oc(c1)c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)cc1C

InChI

InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19+/m1/s1

Property Name	Value
Molecular Formula	C19H22O10
Molecular Weight	410.12
AlogP	-0.49
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	159.05
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C19H22O10

Molecular Weight

410.12

AlogP

-0.49

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

159.05

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	38412-46-3
NORMAN SUSDAT
FDA SRS	AN96CW6CSU
PubChem	162305
ChemSpider	142526.0

Resources

Reference

CAS NUMBER

38412-46-3

NORMAN SUSDAT

FDA SRS

AN96CW6CSU

PubChem

162305

ChemSpider

142526.0

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

ALOENIN

Structure

Physicochemical Descriptors

Cross References