Raffinates, petroleum, catalytic reformer ethylene glycol-water countercurrent exts. (CHEM013999)

Record Information
Version1.0
Creation Date2016-05-19 04:21:57 UTC
Update Date2026-05-14 19:02:55 UTC
Accession NumberCHEM013999
Identification
Common NameRaffinates, petroleum, catalytic reformer ethylene glycol-water countercurrent exts.
ClassSmall 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
  • Human Neurotoxin
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[OH2]ChEBI
AcquaChEBI
AguaChEBI
AquaChEBI
BOUND waterChEBI
DihydridooxygenChEBI
Dihydrogen oxideChEBI
eauChEBI
H2OChEBI
HOHChEBI
Hydrogen hydroxideChEBI
WasserChEBI
Purified waterKegg
Purified water in containersKegg
Water, purifiedKegg
Sterile purified water in containersKegg
Water for injectionKegg
Water for injection in containersKegg
Sterile waterKegg
SteamHMDB
Hydrogen oxideHMDB
Chemical FormulaH2O
Average Molecular Mass18.015 g/mol
Monoisotopic Mass18.011 g/mol
CAS Registry Number68410-71-9
IUPAC Namewater
Traditional Namewater
SMILESO
InChI IdentifierInChI=1S/H2O/h1H2
InChI KeyXLYOFNOQVPJJNP-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'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassHomogeneous other non-metal compounds
Sub ClassNot Available
Direct ParentHomogeneous other non-metal compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous other non metal
Molecular FrameworkNot Available
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
logP-0.65ChemAxon
pKa (Strongest Acidic)15.7ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area25.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity3.7 m³·mol⁻¹ChemAxon
Polarizability1.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDDB09145
HMDB IDHMDB0002111
FooDB IDFDB030900
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG ID33474
BioCyc IDWATER
METLIN ID3194
PDB IDNot Available
Wikipedia LinkWater
Chemspider ID937
ChEBI ID15377
PubChem Compound ID962
Kegg Compound IDC00001
YMDB IDYMDB00890
ECMDB IDECMDB00494
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. USDA Food Composition Databases: https://ndb.nal.usda.gov/ndb/