EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	5T3VO03BTR
EPA CompTox	DTXSID50201181

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

5T3VO03BTR

EPA CompTox

DTXSID50201181


InChI Key	WNBCMONIPIJTSB-TVKJYDDYSA-N
Smiles	OC[C@H]1O[C@@H](OC2=C(O)C=C3C=CC(=O)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1

InChI Key

WNBCMONIPIJTSB-TVKJYDDYSA-N

Smiles

OC[C@H]1O[C@@H](OC2=C(O)C=C3C=CC(=O)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1

Property Name	Value
Molecular Formula	C15H16O9
Molecular Weight	340.08
AlogP	-1.32
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	149.82
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C15H16O9

Molecular Weight

340.08

AlogP

-1.32

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

149.82

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	531-58-8
NORMAN SUSDAT
FDA SRS	5T3VO03BTR
PubChem	442101
ChemSpider	390629.0

Resources

Reference

CAS NUMBER

531-58-8

NORMAN SUSDAT

FDA SRS

5T3VO03BTR

PubChem

442101

ChemSpider

390629.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CICHORIIN

Structure

Physicochemical Descriptors

Cross References