EcoDrugPlus


Synonyms	Albitiazolium cation Albitiazolium ion SAR-97276 SAR97276
Status
Molecule Category	Free-form
UNII	HKM715W3UT
EPA CompTox	DTXSID10226315

Synonyms

Albitiazolium cation

Albitiazolium ion

SAR-97276

SAR97276

Status

Molecule Category

Free-form

UNII

HKM715W3UT

EPA CompTox

DTXSID10226315


InChI Key	UZPXHZIQHWKNPF-UHFFFAOYSA-N
Smiles	Cc1c(CCO)sc[n+]1CCCCCCCCCCCC[n+]1csc(CCO)c1C
InChI	InChI=1S/C24H42N2O2S2/c1-21-23(13-17-27)29-19-25(21)15-11-9-7-5-3-4-6-8-10-12-16-26-20-30-24(14-18-28)22(26)2/h19-20,27-28H,3-18H2,1-2H3/q+2

InChI Key

UZPXHZIQHWKNPF-UHFFFAOYSA-N

Smiles

Cc1c(CCO)sc[n+]1CCCCCCCCCCCC[n+]1csc(CCO)c1C

InChI

InChI=1S/C24H42N2O2S2/c1-21-23(13-17-27)29-19-25(21)15-11-9-7-5-3-4-6-8-10-12-16-26-20-30-24(14-18-28)22(26)2/h19-20,27-28H,3-18H2,1-2H3/q+2

Property Name	Value
Molecular Formula	C24H42N2O2S2+2
Molecular Weight	454.75
AlogP	4.67
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	17.0
Polar Surface Area	48.22
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H42N2O2S2+2

Molecular Weight

454.75

AlogP

4.67

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

17.0

Polar Surface Area

48.22

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

30.0

Resources	Reference
ChEMBL	CHEMBL1183040
FDA SRS	HKM715W3UT
Guide to Pharmacology	10407
PubChem	11377023
SureChEMBL	SCHEMBL7533824

Resources

Reference

ChEMBL

CHEMBL1183040

FDA SRS

HKM715W3UT

Guide to Pharmacology

10407

PubChem

11377023

SureChEMBL

SCHEMBL7533824

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

ALBITIAZOLIUM

Structure

Physicochemical Descriptors

Cross References