EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J96U0ZD4Y6
EPA CompTox	DTXSID40110036

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J96U0ZD4Y6

EPA CompTox

DTXSID40110036


InChI Key	BLORRZQTHNGFTI-UHFFFAOYSA-L
Smiles	OCC(O)C1OC(=O)C(=C1O[Ca]OC2=C(O)C(=O)OC2C(O)CO)O
InChI	InChI=1/2C6H8O6.Ca/c27-1-2(8)5-3(9)4(10)6(11)12-5;/h22,5,7-10H,1H2;/q;;+2/p-2

InChI Key

BLORRZQTHNGFTI-UHFFFAOYSA-L

Smiles

OCC(O)C1OC(=O)C(=C1O[Ca]OC2=C(O)C(=O)OC2C(O)CO)O

InChI

InChI=1/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2/p-2

Property Name	Value
Molecular Formula	C6H8O6.1/2Ca
Molecular Weight	390.01
AlogP	-5.59
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	220.1
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C6H8O6.1/2Ca

Molecular Weight

390.01

AlogP

-5.59

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

220.1

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	5743-27-1
NORMAN SUSDAT
FDA SRS	J96U0ZD4Y6

Resources

Reference

CAS NUMBER

5743-27-1

NORMAN SUSDAT

FDA SRS

J96U0ZD4Y6

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 DIASCORBATE

Structure

Physicochemical Descriptors

Cross References