ContaminantDB: Aztreonam

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:37:29 UTC

Update Date

2016-11-09 01:15:26 UTC

Accession Number

CHEM016576

Identification

Common Name

Aztreonam

Class

Small Molecule

Description

Not Available

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({[(2-imino-2,3-dihydro-1,3-thiazol-4-yl)({[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]carbamoyl})methylidene]amino}oxy)-2-methylpropanoate	Generator
2-({[(2-imino-2,3-dihydro-1,3-thiazol-4-yl)({[(2S,3S)-2-methyl-4-oxo-1-sulphoazetidin-3-yl]carbamoyl})methylidene]amino}oxy)-2-methylpropanoate	Generator
2-({[(2-imino-2,3-dihydro-1,3-thiazol-4-yl)({[(2S,3S)-2-methyl-4-oxo-1-sulphoazetidin-3-yl]carbamoyl})methylidene]amino}oxy)-2-methylpropanoic acid	Generator

Chemical Formula

C₁₃H₁₇N₅O₈S₂

Average Molecular Mass

435.430 g/mol

Monoisotopic Mass

435.052 g/mol

CAS Registry Number

78110-38-0

IUPAC Name

2-({[(2-imino-2,3-dihydro-1,3-thiazol-4-yl)({[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]carbamoyl})methylidene]amino}oxy)-2-methylpropanoic acid

Traditional Name

2-({[(2-imino-3H-1,3-thiazol-4-yl)({[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]carbamoyl})methylidene]amino}oxy)-2-methylpropanoic acid

SMILES

[H][C@@]1(C)N(C(=O)[C@@]1([H])NC(=O)C(=NOC(C)(C)C(O)=O)C1=CSC(=N)N1)S(O)(=O)=O

InChI Identifier

InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/t5-,7-/m0/s1

InChI Key

WZPBZJONDBGPKJ-FSPLSTOPSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monobactams. Monobactams are compounds comprising beta-lactam ring is alone and not fused to another ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Monobactams

Alternative Parents

Substituents

Monobactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Azole
Organic sulfuric acid or derivatives
Thiazole
Heteroaromatic compound
Azetidine
Secondary carboxylic acid amide
Carboxamide group
Isothiourea
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.17 g/L	ALOGPS
logP	0.13	ALOGPS
logP	-0.85	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	0.58	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	198.55 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	105.77 m³·mol⁻¹	ChemAxon
Polarizability	39.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000l-6119300000-f194e64f530a176e87b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0295-5019200000-339ff3c7dbac09ca2735	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006y-9421000000-564a09e9805aec7b2858	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9325700000-8a7224ee21cb0ddf0e69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0729-1494000000-1823933e1c61064a3c6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9500000000-3ce2dbd194df585da1b8	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

Not Available

PubChem Compound ID

54116

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Aztreonam (CHEM016576)

Structure for CHEM016576: Aztreonam