EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y27M69Y8ES
EPA CompTox	DTXSID80184877

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y27M69Y8ES

EPA CompTox

DTXSID80184877


InChI Key	HKIKAXXIWJHWLY-ZIIYPAMZSA-N
Smiles	CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)O
InChI	InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1

InChI Key

HKIKAXXIWJHWLY-ZIIYPAMZSA-N

Smiles

CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)O

InChI

InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1

Property Name	Value
Molecular Formula	C19H22O9
Molecular Weight	394.13
AlogP	-0.55
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	157.66
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C19H22O9

Molecular Weight

394.13

AlogP

-0.55

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

157.66

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	30861-27-9
NORMAN SUSDAT
FDA SRS	Y27M69Y8ES
PubChem	160190
ChemSpider	140797.0

Resources

Reference

CAS NUMBER

30861-27-9

NORMAN SUSDAT

FDA SRS

Y27M69Y8ES

PubChem

160190

ChemSpider

140797.0

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

ALOESIN

Structure

Physicochemical Descriptors

Cross References