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

For information on INChI see

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 SMILES sketch other names
12385136 H- Hydrogen atom anion InChI=1S/H/q-1 [H-] H-  
12385136 H Hydrogen atom InChI=1/H [H] H   H-atom; Hydrogen; Hydrogen atom; Hydrogen radical
12385136 H+ Hydrogen atom cation InChI=1S/p+1 [H+] H+  
16873179 D- Deuterium atom anion InChI=1S/H/q-1/i1+1 [2H-] D-  
16873179 D Deuterium atom InChI=1/H/i1+1 [2H] D   Deuterium; Deuterium atom
16873179 D+ Deuterium atom cation InChI=1S/p+1/i1+1 [2H+] D+  
13983205 HD Deuterium hydride InChI=1/H2/h1H/i1+1 [H][2H]   Deuterium hydride; Deuterium, mol. with hydrogen; Hydrogen-d1
7782390 D2 Deuterium diatomic InChI=1/H2/h1H/i1+1D [2H][2H]   Deuterium; UN 1957; diduterium
1333740 H2- hydrogen diatomic anion InChI=1S/H2/h1H/q-1 [H][H-]  
1333740 H2 Hydrogen diatomic InChI=1/H2/h1H [H][H]   Hydrogen; Molecular hydrogen; o-Hydrogen; p-Hydrogen; UN 1966; UN 1049; dihydrogen
1333740 H2+ Hydrogen cation InChI=1S/H2/h1H/q+1 [H][H+]  
28132481 H3+ hydrogen trimer cation InChI=1S/H3/c1-2-3-1/q+1  
7440597 He- Helium atom anion InChI=1S/He/q-1 [He-] He-  
7440597 He Helium atom InChI=1/He [He] He   UN 1046; UN 1963; Helium
7440597 He+ Helium atom cation InChI=1S/He/q+1 [He+] He+  
9000184 He2+ helium dimer cation InChI=1S/He2/c1-2/q+1 [He][He+]  
9000219 HeH Helium hydride InChI=1S/HHe/h1H [HeH]  
9000219 HeH+ Helium hydride cation InChI=1S/HHe/h1H/q+1 [He][H+]  
7439932 Li- Lithium atom anion InChI=1S/Li/q-1 [Li-] Li-  
7439932 Li Lithium atom InChI=1/Li [Li] Li   Lithium; UN 1415
7439932 Li+ Lithium atom cation InChI=1S/Li/q+1 [Li+] Li+  
7580678 LiH- lithium hydride anion InChI=1S/Li.H/q-1; [LiH-]  
7580678 LiH Lithium Hydride InChI=1/Li.H [LiH]   Hydrure de lithium; Lithium hydride; Lithium hydride (LiH); UN 1414; UN 2805
7580678 LiH+ lithium hydride cation InChI=1S/Li.H/q+1; [LiH+]  
7440417 Be- Beryllium atom anion InChI=1S/Be/q-1 [Be-] Be-  
7440417 Be Beryllium atom InChI=1/Be [Be] Be   Beryllium; Beryllium-9; Glucinium; Glucinum; Rcra waste number P015; UN 1567
7440417 Be+ Beryllium atom cation InChI=1S/Be/q+1 [Be+] Be+  
13597972 BeH- berylium monohydride anion InChI=1S/Be.H/q-1; [BeH-]  
13597972 BeH beryllium monohydride InChI=1/Be.H [BeH]   Beryllium hydride
13597972 BeH+ beryllium monohydride cation InChI=1S/Be.H/q+1; [BeH+]  
7787522 BeH2 beryllium dihydride InChI=1/Be.2H [BeH2]   Beryllium hydride
7787522 BeH2+ Beryllium dihydride cation InChI=1S/Be.2H/q+1;; [BeH2+]  
7440428 B- Boron atom anion InChI=1S/B/q-1 [B-] B-  
7440428 B Boron atom InChI=1/B [B] B   Boron
7440428 B+ Boron atom cation InChI=1S/B/q+1 [B+] B+  
13766262 BH- boron monohydride anion InChI=1S/BH/h1H/q-1 [BH-]  
13766262 BH Boron monohydride InChI=1/BH/h1H [BH]   Borane; Borane(1)
13766262 BH+ boron monohydride cation InChI=1S/BH/h1H/q+1 [BH+]  
14452643 BH2- boron dihydride anion InChI=1S/BH2/h1H2/q-1 [BH2-]  
14452643 BH2 boron dihydride InChI=1/BH2/h1H2 [BH2]   BH2 Radical; Borane(2); Boron dihydride
14452643 BH2+ Boron dihydride cation InChI=1S/BH2/h1H2/q+1 [BH2+]  
13283313 BH3- boron trihydride anion InChI=1S/BH3/h1H3/q-1 [BH3-]  
13283313 BH3 boron trihydride InChI=1/BH3/h1H3 B   Borane; Borane(3)
13283313 BH3+ boron trihydride cation InChI=1S/BH3/h1H3/q+1 [BH3+]  
16971292 BH4- borohydride anion InChI=1S/BH4/h1H4/q-1 [BH4-]  
7440440 C- Carbon atom anion InChI=1S/C/q-1 [C-] C-  
7440440 C Carbon atom InChI=1/C [C] C   Carbon
7440440 C+ Carbon atom cation InChI=1S/C/q+1 [C+] C+  
3315375 CH- methylidyne anion InChI=1S/CH/h1H/q-1 [CH-]  
3315375 CH Methylidyne InChI=1/CH/h1H [CH]   Methylidyne
3315375 CH+ Methylidyne cation InChI=1S/CH/h1H/q+1 [CH+]  
2465567 CH2- methylene anion InChI=1S/CH2/h1H2/q-1 [CH2-]  
2465567 CH2 Methylene InChI=1/CH2/h1H2 [CH2]   Methylene
2465567 CH2+ methylene cation InChI=1S/CH2/h1H2/q+1 [CH2+]  
2229074 CH3- methyl anion InChI=1S/CH3/h1H3/q-1 [CH3-]  
2229074 CH3 Methyl radical InChI=1/CH3/h1H3 [CH3]   Methyl; Methyl radical
2229074 CH3+ methyl cation InChI=1S/CH3/h1H3/q+1 [CH3+]  
676493 CH3D methane-d InChI=1S/CH4/h1H4 C  
676551 CH2D2 methane-d2 InChI=1S/CH4/h1H4 C  
676802 CHD3 methane-d3 InChI=1S/CH4/h1H4 C  
558203 CD4 methane-d4 InChI=1S/CH4/h1H4 C  
74828 CH4 Methane InChI=1/CH4/h1H4 C   Biogas; Fire damp; Marsh gas; Methane; Methyl hydride; R 50; UN 1971; UN 1972
74828 CH4+ Methane cation InChI=1S/CH4/h1H4/q+1 [CH4+]  
17778880 N- Nitrogen atom anion InChI=1S/N/q-1 [N-] N-  
17778880 N Nitrogen atom InChI=1/N [N] N   N; Nitrogen atom; Nitrogen radical; nitrogen
17778880 N+ Nitrogen atom cation InChI=1S/N/q+1 [N+] N+  
13774920 NH- Imidogen anion InChI=1S/HN/h1H/q-1 [NH-]  
13774920 NH Imidogen InChI=1/HN/h1H [NH]   Imidogen; Imino
13774920 NH+ imidogen cation InChI=1S/HN/h1H/q+1 [NH+]  
13770406 NH2- amino anion InChI=1S/H2N/h1H2/q-1 [NH2-]  
13770406 NH2 Amino radical InChI=1/H2N/h1H2 [NH2]   Amidogen; Amino radical
13770406 NH2+ Amino cation InChI=1S/H2N/h1H2/q+1 [NH2+]  
15117847 ND2 Amidogen-d2 InChI=1/H2N/h1H2/i1D2 [N]([2H])[2H]   Amidogen-D2
13550497 ND3 Ammonia-d3 InChI=1/H3N/h1H3/i/hD3 N([2H])([2H])[2H]   Ammonia-d3-
7664417 NH3 Ammonia InChI=1/H3N/h1H3 N   Ammonia; Ammonia gas; Ammonia, anhydrous; Anhydrous ammonia; Aromatic Ammonia, Vaporole; Nitro-Sil; Spirit of Hartshorn; azane
7664417 NH3+ ammonia cation InChI=1S/H3N/h1H3/q+1 [NH3+]  
14798039 NH4+ ammonium cation InChI=1S/H3N/h1H3/p+1 [NH4+]  
17778802 O- Oxygen atom anion InChI=1S/O/q-1 [O-] O-  
17778802 O Oxygen atom InChI=1/O [O] O   Atomic oxygen; Oxygen; Oxygen atom; Oxygen(sup 3P); Oxygen, atomic; Photooxygen; Singlet oxygen
17778802 O+ Oxygen atom cation InChI=1S/O/q+1 [O+] O+  
13587547 DO Hydroxyl-d InChI=1/HO/h1H/i1D [2HO]   Hydroxyl-D
3352576 OH- hydroxide anion InChI=1S/H2O/h1H2/p-1 [OH-]   Hydroxyl anion; Hydroxyl; hydroxide
3352576 OH Hydroxyl radical InChI=1/HO/h1H [OH]   Hydroxy radical; Hydroxyl; Hydroxy radical; Hydroxy
3352576 OH+ hydoxyl cation InChI=1S/HO/h1H/q+1 [OH+]  
7732185 H2O- water anion InChI=1S/H2O/h1H2/q-1 [OH2-]  
7732185 H2O Water InChI=1/H2O/h1H2 O   Dihydrogen oxide; Distilled water; Ice; Water vapor; Water; oxidane
7732185 H2O+ water cation InChI=1S/H2O/h1H2/q+1 [OH2+]  
7789200 D2O Deuterium oxide InChI=1/H2O/h1H2/i/hD2 O([2H])[2H]   Deuterium oxide; Dideuterium oxide; Heavy water; Heavy water-d2; Water(sup 2)-H2; Water, heavy; Water-d2
14940637 HDO Water-d1 InChI=1/H2O/h1H2/i/hD O[2H]   Water-D1
13968086 H3O+ hydronium InChI=1S/H2O/h1H2/p+1 [OH3+]  
14762948 F- Fluorine atom anion InChI=1S/FH/h1H/p-1 [F-] F-  
14762948 F Fluorine atom InChI=1/F F F   Fluorine atom; Fluorine radical; fluorine
14762948 F+ Fluorine atom cation InChI=1S/F/q+1 [F+] F+  
14333267 DF Hydrofluoric acid-d InChI=1/FH/h1H/i/hD F[2H]   Deuterium fluoride; Hydrofluoric acid-d
7664393 HF- hydrogen fluoride anion InChI=1S/FH/h1H/q-1 [FH-]  
7664393 HF Hydrogen fluoride InChI=1/FH/h1H F   Acide fluorhydrique; Acido fluoridrico; Anhydrous hydrofluoric acid; Boron tribromide; Fluoric acid; Fluorowodor; Fluorwasserstoff; Fluorwaterstof; Hydrofluoric acid; Hydrofluoride; Hydrogen fluoride; Rcra waste number U134; Rubigine; UN 1790; UN 1052
7664393 HF+ hydrogen fluoride cation InChI=1S/FH/h1H/q+1 [FH+]  
12206676 H2F+ dihydrogen fluoride cation InChI=1S/FH2/h1H2/q+1 [FH2+]  
7440019 Ne- Neon atom anion InChI=1S/Ne/q-1 [Ne-] Ne-  
7440019 Ne Neon atom InChI=1/Ne [Ne] Ne   UN 1065; UN 1913; Neon
7440019 Ne+ Neon atom cation InChI=1S/Ne/q+1 [Ne+] Ne+  
12200656 NeH neon hydrogen InChI=1S/HNe/h1H [NeH]  
12200656 NeH+ neon hydrogen cation InChI=1S/Ne/p+1 [Ne].[H+]  
7440235 Na- Sodium atom anion InChI=1S/Na/q-1 [Na-] Na-  
7440235 Na Sodium atom InChI=1/Na [Na] Na   NA 1421; Natrium; Sodium; UN 1429; UN 1428
7440235 Na+ Sodium atom cation InChI=1S/Na/q+1 [Na+] Na+  
7646697 NaH- sodium hydride anion InChI=1S/Na.H/q-1; [Na][H-]  
7646697 NaH sodium hydride InChI=1/Na.H [NaH]   NAH 80; Sodium hydride; Sodium hydride (NaH); UN 1427
7646697 NaH+ sodium hydride cation InChI=1S/Na.H/q+1; [Na][H+]  
7439954 Mg- Magnesium atom anion InChI=1S/Mg/q-1 [Mg-] Mg-  
7439954 Mg Magnesium atom InChI=1/Mg [Mg] Mg   Magnesio; Magnesium; Magnesium clippings; Magnesium pellets; Magnesium powder (pyrophoric); Magnesium powdered; Magnesium ribbons; Magnesium turnings; NA 1869; RMC; UN 1418; UN 1869; UN 2950
7439954 Mg+ Magnesium atom cation InChI=1S/Mg/q+1 [Mg+] Mg+  
14332537 MgH- magnesium monohydride anion InChI=1S/Mg.H/q-1; [MgH-]  
14332537 MgH magnesium monohydride InChI=1/Mg.H [MgH]   Magnesium hydride
14332537 MgH+ magnesium monohydride cation InChI=1S/Mg.H/q+1; [MgH+]  
7693278 MgH2 magnesium dihydride InChI=1/Mg.2H [MgH2]   Magnesium hydride
7429905 Al- Aluminum atom anion InChI=1S/Al/q-1 [Al-] Al-  
7429905 Al Aluminum atom InChI=1/Al [Al] Al   Alaun; Aluminium; Aluminum; Aluminum 27
7429905 Al+ Aluminum atom cation InChI=1S/Al/q+1 [Al+] Al+  
13967221 AlH- aluminum monohydride anion InChI=1S/Al.H/q-1; [AlH-]  
13967221 AlH aluminum monohydride InChI=1/Al.H [AlH]   Aluminum hydride
13967221 AlH+ aluminum monohydride cation InChI=1S/Al.H/q+1; [AlH+]  
14457659 AlH2- aluminum dihydride anion InChI=1S/Al.2H/q-1;; [AlH2-]  
14457659 AlH2 aluminum dihydride InChI=1/Al.2H [AlH2]  

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