EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	5101OP7P2I
EPA CompTox	DTXSID5047459

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

5101OP7P2I

EPA CompTox

DTXSID5047459


InChI Key	MQRKKLAGBPVXCD-UHFFFAOYSA-L
Smiles	O.[Ca++].O=C1[N-]S(=O)(=O)C2=C1C=CC=C2.O=C1[N-]S(=O)(=O)C2=C1C=CC=C2
InChI	InChI=1S/2C7H5NO3S.Ca.H2O/c29-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h21-4H,(H,8,9);;1H2/q;;+2;/p-2

InChI Key

MQRKKLAGBPVXCD-UHFFFAOYSA-L

Smiles

O.[Ca++].O=C1[N-]S(=O)(=O)C2=C1C=CC=C2.O=C1[N-]S(=O)(=O)C2=C1C=CC=C2

InChI

InChI=1S/2C7H5NO3S.Ca.H2O/c2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h2*1-4H,(H,8,9);;1H2/q;;+2;/p-2

Property Name	Value
Molecular Formula	C14H10CaN2O7S2
Molecular Weight	421.96
AlogP	-2.21
Hydrogen Bond Acceptor	6.0
Polar Surface Area	170.62
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C14H10CaN2O7S2

Molecular Weight

421.96

AlogP

-2.21

Hydrogen Bond Acceptor

6.0

Polar Surface Area

170.62

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	6381-91-5
NORMAN SUSDAT
FDA SRS	5101OP7P2I
PubChem	22879

Resources

Reference

CAS NUMBER

6381-91-5

NORMAN SUSDAT

FDA SRS

5101OP7P2I

PubChem

22879

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 SACCHARIN HYDRATE

Structure

Physicochemical Descriptors

Cross References