EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	62LOS9TW6D
EPA CompTox	DTXSID90865084

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

62LOS9TW6D

EPA CompTox

DTXSID90865084


InChI Key	TUSDEZXZIZRFGC-UHFFFAOYSA-N
Smiles	C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O
InChI	InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2

InChI Key

TUSDEZXZIZRFGC-UHFFFAOYSA-N

Smiles

C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O

InChI

InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2

Property Name	Value
Molecular Formula	C27H22O18
Molecular Weight	634.08
AlogP	-0.3
Hydrogen Bond Acceptor	18.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	2.0
Polar Surface Area	310.66
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C27H22O18

Molecular Weight

634.08

AlogP

-0.3

Hydrogen Bond Acceptor

18.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

2.0

Polar Surface Area

310.66

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	23094-69-1
NORMAN SUSDAT
FDA SRS	62LOS9TW6D
PubChem	5089683
ChemSpider	66248.0

Resources

Reference

CAS NUMBER

23094-69-1

NORMAN SUSDAT

FDA SRS

62LOS9TW6D

PubChem

5089683

ChemSpider

66248.0

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

CORILAGIN

Structure

Physicochemical Descriptors

Cross References