EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID90924180

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID90924180


InChI Key	NVTRPRFAWJGJAJ-UHFFFAOYSA-L
Smiles	[Ca++].OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC(O)=O
InChI	InChI=1S/C10H16N2O8.Ca/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-2

InChI Key

NVTRPRFAWJGJAJ-UHFFFAOYSA-L

Smiles

[Ca++].OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC(O)=O

InChI

InChI=1S/C10H16N2O8.Ca/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-2

Property Name	Value
Molecular Formula	C10H14CaN2O8
Molecular Weight	330.04
AlogP	-5.12
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	161.34
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C10H14CaN2O8

Molecular Weight

330.04

AlogP

-5.12

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

161.34

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	12247-12-0
NORMAN SUSDAT
PubChem	14298638

Resources

Reference

CAS NUMBER

12247-12-0

NORMAN SUSDAT

PubChem

14298638

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

CALCIUM 2,2'-({2-[BIS(CARBOXYMETHYL)AMINO]ETHYL}AZANEDIYL)DIACETATE

Structure

Physicochemical Descriptors

Cross References