ContaminantDB: Raffinates, petroleum, catalytic reformer ethylene glycol-water countercurrent exts.

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:21:57 UTC

Update Date

2016-11-09 01:14:54 UTC

Accession Number

CHEM013999

Identification

Common Name

Raffinates, petroleum, catalytic reformer ethylene glycol-water countercurrent exts.

Class

Small Molecule

Description

Water (chemical formula: H2O) is a transparent fluid which forms the world's streams, lakes, oceans and rain, and is the major constituent of the fluids of organisms. As a chemical compound, a water molecule contains one oxygen and two hydrogen atoms that are connected by covalent bonds. Water is a liquid at standard ambient temperature and pressure, but it often co-exists on Earth with its solid state, ice; and gaseous state, Water (water vapor).

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[OH2]	ChEBI
Acqua	ChEBI
Agua	ChEBI
Aqua	ChEBI
BOUND water	ChEBI
Dihydridooxygen	ChEBI
Dihydrogen oxide	ChEBI
eau	ChEBI
H2O	ChEBI
HOH	ChEBI
Hydrogen hydroxide	ChEBI
Wasser	ChEBI
Purified water	Kegg
Purified water in containers	Kegg
Water, purified	Kegg
Sterile purified water in containers	Kegg
Water for injection	Kegg
Water for injection in containers	Kegg
Sterile water	Kegg
Steam	HMDB
Hydrogen oxide	HMDB

Chemical Formula

H₂O

Average Molecular Mass

18.015 g/mol

Monoisotopic Mass

18.011 g/mol

CAS Registry Number

68410-71-9

IUPAC Name

water

Traditional Name

water

SMILES

InChI Identifier

InChI=1S/H2O/h1H2

InChI Key

XLYOFNOQVPJJNP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as homogeneous other non-metal compounds. These are inorganic non-metallic compounds in which the largest atom belongs to the class of 'other non-metals'.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Homogeneous other non-metal compounds

Sub Class

Not Available

Direct Parent

Homogeneous other non-metal compounds

Alternative Parents

Not Available

Substituents

Homogeneous other non metal

Molecular Framework

Not Available

External Descriptors

oxygen hydride (CHEBI:15377 )
mononuclear parent hydride (CHEBI:15377 )
inorganic hydroxy compound (CHEBI:15377 )
a small molecule (WATER )

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
logP	-0.65	ChemAxon
pKa (Strongest Acidic)	15.7	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	25.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	3.7 m³·mol⁻¹	ChemAxon
Polarizability	1.51 Å³	ChemAxon
Number of Rings	0	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	splash10-014i-9000000000-940497ad1005c84fc1f1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0006-0940000000-08a1813d85727d668cf4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0a4l-0980000000-5b109ff45e0e5e5051ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-1a741e1ffb75284635fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-1a741e1ffb75284635fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-1a741e1ffb75284635fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9000000000-a2a06393708ba68baab0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-a2a06393708ba68baab0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-a2a06393708ba68baab0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9000000000-f607d1cf161edb4c9053	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-f607d1cf161edb4c9053	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-f607d1cf161edb4c9053	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-3c10d712de0a101f8fef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-3c10d712de0a101f8fef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-3c10d712de0a101f8fef	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-014i-9000000000-f7ee14225b4277f6218c	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum