ContaminantDB: CCMP

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:47:41 UTC

Update Date

2016-11-09 01:23:16 UTC

Accession Number

CHEM045052

Identification

Common Name

CCMP

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-1-[(2S)-2-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-(methylsulfanyl)butanoyl]pyrrolidine-2-carboxylate	Generator
(2S)-1-[(2S)-2-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-sulphanylpropylidene]amino}-1-hydroxy-3-sulphanylpropylidene]amino}-4-(methylsulphanyl)butanoyl]pyrrolidine-2-carboxylate	Generator
(2S)-1-[(2S)-2-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-sulphanylpropylidene]amino}-1-hydroxy-3-sulphanylpropylidene]amino}-4-(methylsulphanyl)butanoyl]pyrrolidine-2-carboxylic acid	Generator

Chemical Formula

C₁₆H₂₈N₄O₅S₃

Average Molecular Mass

452.600 g/mol

Monoisotopic Mass

452.122 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2S)-1-[(2S)-2-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-(methylsulfanyl)butanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

(2S)-1-[(2S)-2-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-(methylsulfanyl)butanoyl]pyrrolidine-2-carboxylic acid

SMILES

[H][C@](N)(CS)C(O)=N[C@@]([H])(CS)C(O)=N[C@@]([H])(CCSC)C(=O)N1CCC[C@@]1([H])C(O)=O

InChI Identifier

InChI=1S/C16H28N4O5S3/c1-28-6-4-10(15(23)20-5-2-3-12(20)16(24)25)18-14(22)11(8-27)19-13(21)9(17)7-26/h9-12,26-27H,2-8,17H2,1H3,(H,18,22)(H,19,21)(H,24,25)/t9-,10-,11-,12-/m0/s1

InChI Key

ANOUJQTZPCQZCD-BJDJZHNGSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Halobenzoic acids

Alternative Parents

Substituents

2-halobenzoic acid or derivatives
Halobenzoic acid
4-halobenzoic acid
2-halobenzoic acid
4-halobenzoic acid or derivatives
Benzoic acid
Benzoyl
1-carboxy-2-haloaromatic compound
Bromobenzene
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl bromide
Aryl halide
Vinylogous halide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organofluoride
Organobromide
Organohalogen compound
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.087 g/L	ALOGPS
logP	-1	ALOGPS
logP	-2.1	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	9.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	148.81 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	113.66 m³·mol⁻¹	ChemAxon
Polarizability	46.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	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	splash10-004j-6343900000-b4f1ab7a03254982f113	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9531000000-4c9d0c52b08b0822234e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9410000000-e723deec3bbde3b8035b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-100r-2103900000-94cdf2aee5d26d252be4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-007k-9525500000-8e448eb1941d4969c8aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9510000000-24048a070024643926dd	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

Not Available

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

CCMP (CHEM045052)

Structure for CHEM045052: CCMP