info:inchi/
| info-namespace |
inchi |
| namespace-title |
Namespace for IUPAC International Chemical Identifiers (InChI) |
| registration-date |
2007-02-19 |
| namespace-authority |
| organisation-name |
IUPAC |
| organisation-address |
IUPAC Secretariat, P.O. Box 13757, Research Triangle Park, NC 27709 |
| organisation-uri |
http://www.iupac.org/ |
| contact-person |
IUPAC Secretariat |
| contact-email |
secretariat@iupac.org |
| contact-tel |
+1-919-485-8704 |
| contact-uri |
|
|
| identifier-syntax |
| description |
An InChI identifier may contain the following characters:
A-Z
a-z
0-9
()*+,-./;=?@
i.e. 26 uppercase ("A-Z") and 26 lowercase English letters
("a-z") , 10 digits ("0-9"), and 12 punctuation characters
("()*+,-./;=?@"). An InChI identifier does not contain
whitespace characters.
The only character in an InChI identifier that needs to be
%-encoded within an "info" URI is the "?" character which
should be %-encoded as "%3F", i.e. all instances of "?"
should be replaced by the string "%3F".
An InChIKey identifier may contain the following characters:
A-Z
-
i.e. 26 uppercase English letters ("A-Z") and one
punctuation character ("-"). An InChIKey identifier does not
contain whitespace characters.
Note in the examples given below that each InChI identifier
is followed by its corresponding InChIKey identifier. |
| uri |
http://iupac.org/inchi/ |
|
| identifier-normalization |
| description |
InChI and InChIkey identifiers are case-sensitive.
For information on comparing InChI identifiers see
http://wwmm.ch.cam.ac.uk/inchifaq/#Comparing%20InChIs |
| uri |
http://iupac.org/inchi/ |
|
| identifier-examples |
| identifier-example |
| native |
InChI=1/H20/h1H2/p-1 |
| info-uri |
info:inchi/InChI=1/H20/h1H2/p-1 |
|
| identifier-example |
| native |
InChIKey=PPJWSANORHMICG-REWHXWOFAJ |
| info-uri |
info:inchi/InChIKey=PPJWSANORHMICG-REWHXWOFAJ |
|
| identifier-example |
| native |
InChI=1/C2H4O2/C1-2(3)4/h1H3,(H,3,4)/p-1 |
| info-uri |
info:inchi/InChI=1/C2H4O2/C1-2(3)4/h1H3,(H,3,4)/p-1 |
|
| identifier-example |
| native |
InChIKey=KXTGNRBFOXOJFU-XTZPMQCDAN |
| info-uri |
info:inchi/InChIKey=KXTGNRBFOXOJFU-XTZPMQCDAN |
|
| identifier-example |
| native |
InChI=1/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)
53-24(12(5-34)32-10(2)38)25(15(42)7-36)54-29-23(48)
27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33
-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37
,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t
9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,
24+,25+,26+,27-,28-,29-,31-/m0/s1/f/h32-33,49H |
| info-uri |
info:inchi/InChI=1/C31H52N2O23/c1-9-18(43)21(46)22(
47)28(51-9)53-24(12(5-34)32-10(2)38)25(15(42)7-36)5
4-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-
13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,
12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)
(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,2
1+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1/f/h32-
33,49H |
|
| identifier-example |
| native |
InChIKey=LAQPKDLYOBZWBT-UWVXTVNBDU |
| info-uri |
info:inchi/InChIKey=LAQPKDLYOBZWBT-UWVXTVNBDU |
|
|
| namespace-information |
| description |
An InChI (IUPAC International Chemical Identifier) is a
string of characters capable of uniquely representing a
chemical substance. The identifier is a string of unique
characters of indefinite length generated by a publicly
available algorithm (http://iupac.org/inchi/). It can be
used for both public and private databases of chemical
structures. It is extensible and is a non-proprietary
identifier which can be used in both printed and electronic
databases. The InChI is comprised of a number of layers,
depending on the level of detail known about a particular
chemical structure.
InChIKey is a fixed-length (25-character) condensed digital
representation of the InChI. It consists of a 14-character
first block that encodes the molecular skeleton
(connectivity); an 8-character second block that encodes
proton positions (tautomers), stereochemistry, isotopes, and
the reconnected layer; a flag character, indicating the
InChI version and the presence/absence of a fixed H layer,
isotopes, and stereochemistry; and a final check character.
|
| uri |
http://iupac.org/inchi/ |
|
| service-mechanism |
| description |
No service mechanism declared. |
| uri |
|
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