EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	MCO58E1WJT
EPA CompTox	DTXSID60307845

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

MCO58E1WJT

EPA CompTox

DTXSID60307845


InChI Key	RFUGLBPILINWDW-UHFFFAOYSA-N
Smiles	CC1C(C2=C(O1)C3=C4C(=C2O)C(=CC(=O)C4=C(C(=C3O)O)OC)C)(C)C
InChI	InChI=1S/C20H20O6/c1-7-6-9(21)11-12-10(7)15(22)14-18(26-8(2)20(14,3)4)13(12)16(23)17(24)19(11)25-5/h6,8,22-24H,1-5H3

InChI Key

RFUGLBPILINWDW-UHFFFAOYSA-N

Smiles

CC1C(C2=C(O1)C3=C4C(=C2O)C(=CC(=O)C4=C(C(=C3O)O)OC)C)(C)C

InChI

InChI=1S/C20H20O6/c1-7-6-9(21)11-12-10(7)15(22)14-18(26-8(2)20(14,3)4)13(12)16(23)17(24)19(11)25-5/h6,8,22-24H,1-5H3

Property Name	Value
Molecular Formula	C20H20O6
Molecular Weight	356.13
AlogP	3.62
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	96.22
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H20O6

Molecular Weight

356.13

AlogP

3.62

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

96.22

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	35943-23-8
NORMAN SUSDAT
FDA SRS	MCO58E1WJT
PubChem	304248
ChemSpider	269041.0

Resources

Reference

CAS NUMBER

35943-23-8

NORMAN SUSDAT

FDA SRS

MCO58E1WJT

PubChem

304248

ChemSpider

269041.0

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

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Structure

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