SpeciesID
is a sequence number for the species record autogenerated by the database.
It is of little meaning to a user.
Preferred Symbol
is the preferred symbol for this species. Preferred symbols having intrinsic meaning. For example, "propadiene" is a valid preferred symbol, while "ac3h4" is not.
All Symbols
is a list of All Symbols that have been identified for this species.
Other Symbols
are all other symbols than the preferred symbol. Some of them could be used be preferred symbols - being either systematic or accepted trivial names.
Species Symbol/Name:
Enter a symbol (e.g. aC3H5) or name (e.g. allyl).
Use "Exact Match" toggle OFF for partial match (e.g. benzo) searches.
Molecular Formula
is Hill-sorted order molecular formula.
Atom counts of ONE are EXPLICIT (e.g. OH = H1O1).
Use "Exact Match" toggle OFF for partial match (e.g. C2 for all C2 species) searches.
CASR Number
is the Chemical Abstracts Registry Number for the molecule.
Note some "species", for example, CH2[singlet] and CH2[triplet] have the same CASNO.
This non-uniqueness is dealt with "SpeNum", for example, 2465567-sing versus 2465567-trip.
InChI:
The IUPAC International Chemical Identifier (InChI) is a non-proprietary identifier for chemical substances
that can be used in printed and electronic data sources thus enabling easier linking of diverse data compilations.
For more information, see http://www.iupac.org/inchi/
SpeNum
is a sequence number for the species record autogenerated by the database. It is of little meaning to a user.
CASName
is the Primary Name assigned to this chemical
Derivative Name
is an alternate name that is a derivative of a parent compound (e.g. CH2=CH-CH2*: primary_name=2-Propenyl; trivial_name=Allyl; derivative_name=Propen-3-yl)
Other Names
is a semicolon-delimited list of other names for the species.
Structural Formula
is a structural formula for the species (e.g. CH2=C=CH2)
SMILES
is a structural formula using SMILES notation for the species (e.g. C=C=C)
Chemical Class
is a chemical classification of the molecular species.
For example, "n-butane" is a "normal alkane" with a full classification of /carbon/chx/alkyls/alkanes/norm/
Not all species in the database have been classified, BUT many have. More will be added.
PAH Class
is a classification of PAH's (Polycyclic Aromatic Hydrocarbons).
Not all PAH's in the database have been classified, BUT many have.
The classification is pretty straightforward.
"Acenaphthylenes/" means something that is a structural derivative of "Acenaphthylene"
"Acenaphthylenes/indene/" means something that is a structural derivative of "Acenaphthylene" with an "indene" unit fused to it.
etc
PAChI
is a SMILES-like notation for PAH's (Polycyclic Aromatic Hydrocarbons).
More details can be found by clicking on field.
SP922NO
is an index into the NIST PAH Database (Special Publication 922)
SP922ID
is an index into the NIST PAH Database (Special Publication 922)
Notes
is a field containing notes pertaining to this record. Could be just working notes, such as "need to find CASNO"
Reassign Symbol to Species
means Reassign this symbol to another species in database with same molecular formula
Image:
gif file display
Exact Match:
Checked - means search terms are matched exactly for entire field.
NOT Checked - means partial matches to search terms are found.
e.g. "ethan" will find "ethane", "ethanol", as well as "methane"
e.g. "C2H" will find "C2H1", "C2H6", as well as "C2H6O1"
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