EcoDrugPlus


Keyword(s):	Human Neurotoxin ; Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID9064348

Keyword(s):

Human Neurotoxin ; Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID9064348


InChI Key	DZSPMLRDMGJVAT-UHFFFAOYSA-L
Smiles	[K+].[K+].[O-]C1=CC2=C(C=C1)C1(OC(=O)C3=CC=CC=C13)C1=CC=C([O-])C=C1O2
InChI	InChI=1S/C20H12O5.2K/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;;/h1-10,21-22H;;/q;2*+1/p-2

InChI Key

DZSPMLRDMGJVAT-UHFFFAOYSA-L

Smiles

[K+].[K+].[O-]C1=CC2=C(C=C1)C1(OC(=O)C3=CC=CC=C13)C1=CC=C([O-])C=C1O2

InChI

InChI=1S/C20H12O5.2K/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;;/h1-10,21-22H;;/q;2*+1/p-2

Property Name	Value
Molecular Formula	C20H10K2O5
Molecular Weight	407.98
AlogP	-3.59
Hydrogen Bond Acceptor	5.0
Polar Surface Area	81.65
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H10K2O5

Molecular Weight

407.98

AlogP

-3.59

Hydrogen Bond Acceptor

5.0

Polar Surface Area

81.65

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	6417-85-2
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

6417-85-2

NORMAN SUSDAT

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...

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Last update: Monday, 3 November 2025

SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHEN]-3-ONE, 3',6'-DIHYDROXY-, DIPOTASSIUM SALT

Structure

Physicochemical Descriptors

Cross References