ContaminantDB: 2-Hydroxy-Benzothiazole

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 03:13:40 UTC

Update Date

2016-11-09 01:17:18 UTC

Accession Number

CHEM021195

Identification

Common Name

2-Hydroxy-Benzothiazole

Class

Small Molecule

Description

Benzothiazole substituted with a hydroxy group at the 2-position.

Contaminant Sources

STOFF IDENT Compounds
Suspected Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(2-Mercatophenyl)carbamothioic acid gamma-lactone	ChEBI
2(3H)-Benzothiazolone	ChEBI
2-Benzothiazolol	ChEBI
2-Benzothiazolone	ChEBI
2-Hydroxy-1,3-benzothiazole	ChEBI
3H-Benzothiazol-2-one	ChEBI
HBT	ChEBI
HOBT	ChEBI
(2-Mercatophenyl)carbamothioate g-lactone	Generator
(2-Mercatophenyl)carbamothioate gamma-lactone	Generator
(2-Mercatophenyl)carbamothioate γ-lactone	Generator
(2-Mercatophenyl)carbamothioic acid g-lactone	Generator
(2-Mercatophenyl)carbamothioic acid γ-lactone	Generator

Chemical Formula

C₇H₅NOS

Average Molecular Mass

151.180 g/mol

Monoisotopic Mass

151.009 g/mol

CAS Registry Number

934-34-9

IUPAC Name

1,3-benzothiazol-2-ol

Traditional Name

2-benzothiazolone

SMILES

OC1=NC2=CC=CC=C2S1

InChI Identifier

InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

InChI Key

YEDUAINPPJYDJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

Substituents

1,3-benzothiazole
Benzenoid
Heteroaromatic compound
Thiazole
Azole
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzothiazole (CHEBI:115196 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.71 g/L	ALOGPS
logP	2.12	ALOGPS
logP	2.49	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	8.44	ChemAxon
pKa (Strongest Basic)	0.027	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	33.12 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	38.58 m³·mol⁻¹	ChemAxon
Polarizability	14.67 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-1900000000-ab1f6c8df999bd3a475f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0900000000-40df4c961ee18ddfa198	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0udi-0900000000-dd059caf718018472713	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0udi-0900000000-d1dbfe494bd3a56d5053	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0udi-0900000000-1a3ee451e89e5f7a4879	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Negative	splash10-0zfr-3900000000-ff0157d7d736a331fd25	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0udi-0900000000-77b6f3257d13c8c81afc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0uk9-4900000000-dff148ef23a459ec1802	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0udi-1900000000-7121fbcdf820d2069c9c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0udi-0900000000-5b57246e7170c2799b32	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0udi-0900000000-3f3b9823b1dc349ad58f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0giu-8900000000-5d9676da481649d340dd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 150V, Negative	splash10-0a4i-9300000000-01185dc3c0aebd82e801	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 180V, Negative	splash10-0a4i-9000000000-8bc303161ceed3b6b6ad	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-015c-9200000000-0573d4f9347284713677	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 180V, Positive	splash10-02u0-9000000000-eece9aa09fcdc086a921	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 150V, Positive	splash10-02u3-9000000000-19e41b0da5d37b013256	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00yi-0900000000-7addc47a3eb7ca68c1f9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0g4i-0900000000-3fc9a12e3cfa0b74942b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-34712bc09ff3b56acce3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-ea5f4a5e6b394118f486	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-8fae427a126cd10210df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2900000000-775adacda40f0a74aefa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-4f34d39d502ff38a4242	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1900000000-d7d2279005226377b0f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-9600000000-d1c8e6e2a3560bd77591	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

115196

PubChem Compound ID

13625

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15750776

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18568896

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23224221

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=9544213

2-Hydroxy-Benzothiazole (CHEM021195)

Structure for CHEM021195: 2-Hydroxy-Benzothiazole