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Index of species in the CCCBDB by IUPAC International Chemical Identifier (INChI)

For information on INChI see http://www.iupac.org/inchi/

Molecules in the CCCBDB

For links to all experimental and calculated data in the CCCBDB click on the name in the following table.
casno formula name InChI InChIkey SMILES sketch other names
12385136 H- Hydrogen atom anion InChI=1S/H/q-1 KLGZELKXQMTEMM-UHFFFAOYSA-N [H-] H-   hydride
12385136 H Hydrogen atom InChI=1S/H YZCKVEUIGOORGS-UHFFFAOYSA-N [H] H   H-atom; Hydrogen; Hydrogen atom; Hydrogen radical
12385136 H+ Hydrogen atom cation InChI=1S/p+1 GPRLSGONYQIRFK-UHFFFAOYSA-N [H+] H+  
16873179 D- Deuterium atom anion InChI=1S/H/q-1/i1+1 KLGZELKXQMTEMM-OUBTZVSYSA-N [2H-] D-  
16873179 D Deuterium atom InChI=1S/H/i1+1 YZCKVEUIGOORGS-OUBTZVSYSA-N [2H] D   Deuterium; Deuterium atom
16873179 D+ Deuterium atom cation InChI=1S/p+1/i/hD GPRLSGONYQIRFK-DYCDLGHISA-N [2H+] D+  
13983205 HD Deuterium hydride InChI=1S/H2/h1H/i1+1 UFHFLCQGNIYNRP-OUBTZVSYSA-N [H][2H] sketch of s13983205.gif   Deuterium hydride; Deuterium, mol. with hydrogen; Hydrogen-d1
1333740 H2- hydrogen diatomic anion InChI=1S/H2/h1H/q-1 MHQRCAMTVYPALZ-UHFFFAOYSA-N [H][H-] sketch of s1333740q-1.gif  
1333740 H2 Hydrogen diatomic InChI=1S/H2/h1H UFHFLCQGNIYNRP-UHFFFAOYSA-N [H][H] sketch of s1333740.gif   Hydrogen; Molecular hydrogen; o-Hydrogen; p-Hydrogen; dihydrogen
1333740 H2+ Hydrogen cation InChI=1S/H2/h1H/q+1 ZZIJOQHRUPVPQC-UHFFFAOYSA-N [H][H+] sketch of s1333740q1.gif  
7782390 D2 Deuterium diatomic InChI=1S/H2/h1H/i1+1D UFHFLCQGNIYNRP-VVKOMZTBSA-N [2H][2H] sketch of s7782390.gif   Deuterium; diduterium
28132481 H3+ hydrogen trimer cation InChI=1S/H3/c1-2-3-1/q+1 RQZCXKHVAUFVMF-UHFFFAOYSA-N sketch of s28132481q1.gif  
7440597 He- Helium atom anion InChI=1S/He/q-1 GQCTUJCUOFABIY-UHFFFAOYSA-N [He-] He-  
7440597 He Helium atom InChI=1S/He SWQJXJOGLNCZEY-UHFFFAOYSA-N [He] He   Helium
7440597 He+ Helium atom cation InChI=1S/He/q+1 QLNXTEZOQCZJBA-UHFFFAOYSA-N [He+] He+  
9000184 He2+ helium dimer cation InChI=1S/He2/c1-2/q+1 ZAJTYDXIUNGESO-UHFFFAOYSA-N [He][He+] sketch of s9000184q1.gif  
9000219 HeH Helium hydride InChI=1S/HHe/h1H VFSHXFTVUHSLHV-UHFFFAOYSA-N [HeH] sketch of s9000219.gif  
9000219 HeH+ Helium hydride cation InChI=1S/HHe/h1H/q+1 HSFAAVLNFOAYQX-UHFFFAOYSA-N [He][H+] sketch of s9000219q1.gif  
7439932 Li- Lithium atom anion InChI=1S/Li/q-1 VSRVKRSRQFOUEF-UHFFFAOYSA-N [Li-] Li-  
7439932 Li Lithium atom InChI=1S/Li WHXSMMKQMYFTQS-UHFFFAOYSA-N [Li] Li   Lithium
7439932 Li+ Lithium atom cation InChI=1S/Li/q+1 HBBGRARXTFLTSG-UHFFFAOYSA-N [Li+] Li+  
7580678 LiH- lithium hydride anion InChI=1S/Li.H/q-1; ZQPORAMEHYRKLM-UHFFFAOYSA-N [LiH-] sketch of s7580678q-1.gif  
7580678 LiH Lithium Hydride InChI=1S/Li.H SIAPCJWMELPYOE-UHFFFAOYSA-N [LiH] sketch of s7580678.gif   Hydrure de lithium; Lithium hydride; Lithium hydride (LiH)
7580678 LiH+ lithium hydride cation InChI=1S/Li.H/q+1; HSOYNNFNUCWPIZ-UHFFFAOYSA-N [LiH+] sketch of s7580678q1.gif  
7440417 Be- Beryllium atom anion InChI=1S/Be/q-1 MKUXRYYRAPCTSE-UHFFFAOYSA-N [Be-] Be-  
7440417 Be Beryllium atom InChI=1S/Be ATBAMAFKBVZNFJ-UHFFFAOYSA-N [Be] Be   Beryllium; Beryllium-9; Glucinium; Glucinum
7440417 Be+ Beryllium atom cation InChI=1S/Be/q+1 FSZJGTOCGOQRRE-UHFFFAOYSA-N [Be+] Be+  
13597972 BeH- berylium monohydride anion InChI=1S/Be.H/q-1; XYJSQJZDMXOLES-UHFFFAOYSA-N [BeH-] sketch of s13597972q-1.gif  
13597972 BeH beryllium monohydride InChI=1S/Be.H AYBCUKQQDUJLQN-UHFFFAOYSA-N [BeH] sketch of s13597972.gif   Beryllium hydride
13597972 BeH+ beryllium monohydride cation InChI=1S/Be.H/q+1; ZMHJNSGNHYXBAE-UHFFFAOYSA-N [BeH+] sketch of s13597972q1.gif  
7787522 BeH2 beryllium dihydride InChI=1S/Be.2H RWASOQSEFLDYLC-UHFFFAOYSA-N [BeH2] sketch of s7787522.gif   Beryllium hydride
7787522 BeH2+ Beryllium dihydride cation InChI=1S/Be.2H/q+1;; LIYOQPNVGOXTMQ-UHFFFAOYSA-N [BeH2+] sketch of s7787522q1.gif  
7787522 BeH2+ Beryllium dihydride cation InChI=1S/Be.2H/q+1;; LIYOQPNVGOXTMQ-UHFFFAOYSA-N [BeH2+] sketch of s7787522q1.gif  
7440428 B- Boron atom anion InChI=1S/B/q-1 XGLYHUVZMIRFNT-UHFFFAOYSA-N [B-] B-  
7440428 B Boron atom InChI=1S/B ZOXJGFHDIHLPTG-UHFFFAOYSA-N [B] B   Boron
7440428 B+ Boron atom cation InChI=1S/B/q+1 HYFJXBYGHMZZPQ-UHFFFAOYSA-N [B+] B+  
13766262 BH- boron monohydride anion InChI=1S/BH/h1H/q-1 DBDNZCBRIPTLJF-UHFFFAOYSA-N [BH-] sketch of s13766262q-1.gif  
13766262 BH Boron monohydride InChI=1S/BH/h1H UWBOAQKPEXKXSU-UHFFFAOYSA-N [BH] sketch of s13766262.gif   Borane; Borane(1)
13766262 BH+ boron monohydride cation InChI=1S/BH/h1H/q+1 HJCAPRQJPXZNOT-UHFFFAOYSA-N [BH+] sketch of s13766262q1.gif  
14452643 BH2- boron dihydride anion InChI=1S/BH2/h1H2/q-1 CBWJKNQKWLEEPG-UHFFFAOYSA-N [BH2-] sketch of s14452643q-1.gif  
14452643 BH2 boron dihydride InChI=1S/BH2/h1H2 IOCVPZINIZVUIL-UHFFFAOYSA-N [BH2] sketch of s14452643.gif   BH2 Radical; Borane(2); Boron dihydride
14452643 BH2+ Boron dihydride cation InChI=1S/BH2/h1H2/q+1 RCNJPCYKNBLHDC-UHFFFAOYSA-N [BH2+] sketch of s14452643q1.gif  
13283313 BH3- boron trihydride anion InChI=1S/BH3/h1H3/q-1 RAGFTAWPNNEELE-UHFFFAOYSA-N [BH3-] sketch of s13283313q-1.gif  
13283313 BH3- boron trihydride anion InChI=1S/BH3/h1H3/q-1 RAGFTAWPNNEELE-UHFFFAOYSA-N [BH3-] sketch of s13283313q-1.gif  
13283313 BH3 boron trihydride InChI=1S/BH3/h1H3 UORVGPXVDQYIDP-UHFFFAOYSA-N B sketch of s13283313.gif   Borane; Borane(3)
13283313 BH3+ boron trihydride cation InChI=1S/BH3/h1H3/q+1 YXFJCDMOWXLUFT-UHFFFAOYSA-N [BH3+] sketch of s13283313q1.gif  
13283313 BH3+ boron trihydride cation InChI=1S/BH3/h1H3/q+1 YXFJCDMOWXLUFT-UHFFFAOYSA-N [BH3+] sketch of s13283313q1.gif  
16971292 BH4- borohydride anion InChI=1S/BH4/h1H4/q-1 CROBTXVXNQNKKO-UHFFFAOYSA-N [BH4-] sketch of s16971292q-1.gif  
16971292 BH4 borohydride InChI=1S/BH4/h1H4 RPHDAPRHVMJYOJ-UHFFFAOYSA-N [BH4] sketch of s16971292.gif  
16971292 BH4 borohydride InChI=1S/BH4/h1H4 RPHDAPRHVMJYOJ-UHFFFAOYSA-N [BH4] sketch of s16971292.gif  
7440440 C- Carbon atom anion InChI=1S/C/q-1 RTNCBHBYULLTCL-UHFFFAOYSA-N [C-] C-  
7440440 C Carbon atom InChI=1S/C OKTJSMMVPCPJKN-UHFFFAOYSA-N [C] C   Carbon
7440440 C+ Carbon atom cation InChI=1S/C/q+1 GKDCRJWYAGBLFY-UHFFFAOYSA-N [C+] C+  
3315375 CH- methylidyne anion InChI=1S/CH/h1H/q-1 VPIURJINGFGPNS-UHFFFAOYSA-N [CH-] sketch of s3315375q-1.gif  
3315375 CH Methylidyne InChI=1S/CH/h1H VRLIPUYDFBXWCH-UHFFFAOYSA-N [CH] sketch of s3315375.gif   Methylidyne
3315375 CH+ Methylidyne cation InChI=1S/CH/h1H/q+1 WVVLBIYUCXYYEU-UHFFFAOYSA-N [CH+] sketch of s3315375q1.gif  
2465567 CH2- methylene anion InChI=1S/CH2/h1H2/q-1 BBNHULVYDKYRSP-UHFFFAOYSA-N [CH2-] sketch of s2465567q-1.gif  
2465567 CH2 Methylene InChI=1S/CH2/h1H2 HZVOZRGWRWCICA-UHFFFAOYSA-N [CH2] sketch of s2465567.gif   Methylene
2465567 CH2 Methylene InChI=1S/CH2/h1H2 HZVOZRGWRWCICA-UHFFFAOYSA-N [CH2] sketch of s2465567.gif   Methylene
2465567 CH2+ methylene cation InChI=1S/CH2/h1H2/q+1 CCOXZMOGYFFTRT-UHFFFAOYSA-N [CH2+] sketch of s2465567q1.gif  
2465567 CH2+ methylene cation InChI=1S/CH2/h1H2/q+1 CCOXZMOGYFFTRT-UHFFFAOYSA-N [CH2+] sketch of s2465567q1.gif  
2229074 CH3- methyl anion InChI=1S/CH3/h1H3/q-1 LGRLWUINFJPLSH-UHFFFAOYSA-N [CH3-] sketch of s2229074q-1.gif   methanide
2229074 CH3 Methyl radical InChI=1S/CH3/h1H3 WCYWZMWISLQXQU-UHFFFAOYSA-N [CH3] sketch of s2229074.gif   Methyl; Methyl radical
2229074 CH3+ methyl cation InChI=1S/CH3/h1H3/q+1 JUHDUIDUEUEQND-UHFFFAOYSA-N [CH3+] sketch of s2229074q1.gif  
676493 CH3D methane-d InChI=1S/CH4/h1H4/i1D VNWKTOKETHGBQD-MICDWDOJSA-N C sketch of s676493.gif  
676551 CH2D2 methane-d2 InChI=1S/CH4/h1H4/i1D2 VNWKTOKETHGBQD-DICFDUPASA-N C sketch of s676551.gif  
676802 CHD3 methane-d3 InChI=1S/CH4/h1H4/i1D3 VNWKTOKETHGBQD-FIBGUPNXSA-N C sketch of s676802.gif  
74828 CH4- Methane anion InChI=1S/CH4/h1H4/q-1 [CH4-] sketch of s74828q-1.gif  
74828 CH4 Methane InChI=1S/CH4/h1H4 VNWKTOKETHGBQD-UHFFFAOYSA-N C sketch of s74828.gif   Biogas; Fire damp; Marsh gas; Methane; Methyl hydride; R 50
74828 CH4+ Methane cation InChI=1S/CH4/h1H4/q+1 DEMLYXWOPCFOLG-UHFFFAOYSA-N [CH4+] sketch of s74828q1.gif  
74828 CH4+ Methane cation InChI=1S/CH4/h1H4/q+1 DEMLYXWOPCFOLG-UHFFFAOYSA-N [CH4+] sketch of s74828q1.gif  
74828 CH4+ Methane cation InChI=1S/CH4/h1H4/q+1 DEMLYXWOPCFOLG-UHFFFAOYSA-N [CH4+] sketch of s74828q1.gif  
558203 CD4 methane-d4 InChI=1S/CH4/h1H4/i1D4 VNWKTOKETHGBQD-JQYAHLJZSA-N C sketch of s558203.gif  
17778880 N- Nitrogen atom anion InChI=1S/N/q-1 AODRJISUPXKQJP-UHFFFAOYSA-N [N-] N-  
17778880 N Nitrogen atom InChI=1S/N QJGQUHMNIGDVPM-UHFFFAOYSA-N [N] N   N; Nitrogen atom; Nitrogen radical; nitrogen
17778880 N+ Nitrogen atom cation InChI=1S/N/q+1 DELRCXTYJVVNEW-UHFFFAOYSA-N [N+] N+  
13774920 NH- Imidogen anion InChI=1S/HN/h1H/q-1 NUENPMRHRIHXSZ-UHFFFAOYSA-N [NH-] sketch of s13774920q-1.gif  
13774920 NH Imidogen InChI=1S/HN/h1H PDCKRJPYJMCOFO-UHFFFAOYSA-N [NH] sketch of s13774920.gif  

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