EcoDrugPlus


Synonyms	Batabulin sodium T-138067 SODIUM T138067-SODIUM
Status
Molecule Category	Salt-form
UNII	G04B77F772
EPA CompTox	DTXSID30173231

Synonyms

Batabulin sodium

T-138067 SODIUM

T138067-SODIUM

Status

Molecule Category

Salt-form

UNII

G04B77F772

EPA CompTox

DTXSID30173231


InChI Key	UWPXRVDIKGZQQW-UHFFFAOYSA-N
Smiles	COc1ccc([N-]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F.[Na+]
InChI	InChI=1S/C13H6F6NO3S.Na/c1-23-7-3-2-5(4-6(7)14)20-24(21,22)13-11(18)9(16)8(15)10(17)12(13)19;/h2-4H,1H3;/q-1;+1

InChI Key

UWPXRVDIKGZQQW-UHFFFAOYSA-N

Smiles

COc1ccc([N-]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F.[Na+]

InChI

InChI=1S/C13H6F6NO3S.Na/c1-23-7-3-2-5(4-6(7)14)20-24(21,22)13-11(18)9(16)8(15)10(17)12(13)19;/h2-4H,1H3;/q-1;+1

Property Name	Value
Molecular Formula	C13H6F6NNaO3S
Molecular Weight	393.24
AlogP	3.33
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	55.4
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C13H6F6NNaO3S

Molecular Weight

393.24

AlogP

3.33

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

55.4

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

24.0

Resources	Reference
ChEMBL	CHEMBL2105902
FDA SRS	G04B77F772
PubChem	23669770

Resources

Reference

ChEMBL

CHEMBL2105902

FDA SRS

G04B77F772

PubChem

23669770

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

BATABULIN SODIUM

Structure

Physicochemical Descriptors

Cross References