EcoDrugPlus


Synonyms	Caldaret monohydrate Mcc-135
Status
Molecule Category	Mixture
UNII	2SH110E854
EPA CompTox	DTXSID20431256

Synonyms

Caldaret monohydrate

Mcc-135

Status

Molecule Category

Mixture

UNII

2SH110E854

EPA CompTox

DTXSID20431256


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	ZRQKZWAOIRVBFD-UHFFFAOYSA-N
Smiles	Cc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1.O
InChI	InChI=1S/C11H16N2O3S.H2O/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13;/h2-3,8,12H,4-7H2,1H3,(H,14,15,16);1H2

InChI Key

ZRQKZWAOIRVBFD-UHFFFAOYSA-N

Smiles

Cc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1.O

InChI

InChI=1S/C11H16N2O3S.H2O/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13;/h2-3,8,12H,4-7H2,1H3,(H,14,15,16);1H2

Property Name	Value
Molecular Formula	C11H18N2O4S
Molecular Weight	274.34
AlogP	0.65
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	69.64
Molecular species	ZWITTERION
Aromatic Rings	1.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H18N2O4S

Molecular Weight

274.34

AlogP

0.65

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

69.64

Molecular species

ZWITTERION

Aromatic Rings

1.0

Heavy Atoms

17.0

Resources	Reference
ChEMBL	CHEMBL4297401
FDA SRS	2SH110E854
PubChem	9816981
SureChEMBL	SCHEMBL2853338

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

CALDARET MONOHYDRATE

Structure

Physicochemical Descriptors

Cross References