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"