EcoDrugPlus


Synonyms	Caldaret
Status
Molecule Category	Free-form
UNII	9L3Y3IJ2HI
EPA CompTox	DTXSID80158376

Synonyms

Caldaret

Status

Molecule Category

Free-form

UNII

9L3Y3IJ2HI

EPA CompTox

DTXSID80158376


InChI Key	DCDFLGVJWQIRGH-UHFFFAOYSA-N
Smiles	Cc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1
InChI	InChI=1S/C11H16N2O3S/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)

InChI Key

DCDFLGVJWQIRGH-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C11H16N2O3S/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)

Property Name	Value
Molecular Formula	C11H16N2O3S
Molecular Weight	256.33
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

C11H16N2O3S

Molecular Weight

256.33

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	CHEMBL2106572
DrugBank	DB06231
FDA SRS	9L3Y3IJ2HI
PubChem	6433076
SureChEMBL	SCHEMBL1650574
ZINC	ZINC000001551732

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CALDARET

Structure

Physicochemical Descriptors

Cross References