EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	2P47R6817F
EPA CompTox	DTXSID2052491

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

2P47R6817F

EPA CompTox

DTXSID2052491


InChI Key	MCFVRESNTICQSJ-UHFFFAOYSA-L
Smiles	[Ca+2].O=C([O-])C=CC=CC.[O-]C(=O)C=CC=CC
InChI	InChI=1/2C6H8O2.Ca/c21-2-3-4-5-6(7)8;/h22-5H,1H3,(H,7,8);/q;;+2/p-2

InChI Key

MCFVRESNTICQSJ-UHFFFAOYSA-L

Smiles

[Ca+2].O=C([O-])C=CC=CC.[O-]C(=O)C=CC=CC

InChI

InChI=1/2C6H8O2.Ca/c2*1-2-3-4-5-6(7)8;/h2*2-5H,1H3,(H,7,8);/q;;+2/p-2

Property Name	Value
Molecular Formula	C6H8O2.1/2Ca
Molecular Weight	262.05
AlogP	-0.64
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	80.26
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C6H8O2.1/2Ca

Molecular Weight

262.05

AlogP

-0.64

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

80.26

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	7492-55-9
NORMAN SUSDAT
FDA SRS	2P47R6817F

Resources

Reference

CAS NUMBER

7492-55-9

NORMAN SUSDAT

FDA SRS

2P47R6817F

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

CALCIUM DIHEXA-2,4-DIENOATE

Structure

Physicochemical Descriptors

Cross References