Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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For information on INChI see http://www.iupac.org/inchi/
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] | Deuterium hydride; Deuterium, mol. with hydrogen; Hydrogen-d1 | |
7782390 | D2 | Deuterium diatomic | InChI=1S/H2/h1H/i1+1D | UFHFLCQGNIYNRP-VVKOMZTBSA-N | [2H][2H] | Deuterium; diduterium | |
1333740 | H2- | hydrogen diatomic anion | InChI=1S/H2/h1H/q-1 | MHQRCAMTVYPALZ-UHFFFAOYSA-N | [H][H-] | ||
1333740 | H2 | Hydrogen diatomic | InChI=1S/H2/h1H | UFHFLCQGNIYNRP-UHFFFAOYSA-N | [H][H] | Hydrogen; Molecular hydrogen; o-Hydrogen; p-Hydrogen; dihydrogen | |
1333740 | H2+ | Hydrogen cation | InChI=1S/H2/h1H/q+1 | ZZIJOQHRUPVPQC-UHFFFAOYSA-N | [H][H+] | ||
28132481 | H3+ | hydrogen trimer cation | InChI=1S/H3/c1-2-3-1/q+1 | RQZCXKHVAUFVMF-UHFFFAOYSA-N | |||
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 diatomic cation | InChI=1S/He2/c1-2/q+1 | ZAJTYDXIUNGESO-UHFFFAOYSA-N | [He][He+] | ||
9000219 | HeH | Helium hydride | InChI=1S/HHe/h1H | VFSHXFTVUHSLHV-UHFFFAOYSA-N | [HeH] | ||
9000219 | HeH+ | Helium hydride cation | InChI=1S/HHe/h1H/q+1 | HSFAAVLNFOAYQX-UHFFFAOYSA-N | [He][H+] | ||
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-] | ||
7580678 | LiH | Lithium Hydride | InChI=1S/Li.H | SIAPCJWMELPYOE-UHFFFAOYSA-N | [LiH] | Hydrure de lithium; Lithium hydride; Lithium hydride (LiH) | |
7580678 | LiH+ | lithium hydride cation | InChI=1S/Li.H/q+1; | HSOYNNFNUCWPIZ-UHFFFAOYSA-N | [LiH+] | ||
12162151 | HeLi+ | Helium Lithium cation | InChI=1S/He.Li/q;+1 | [Li+][He] | |||
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-] | ||
13597972 | BeH | beryllium monohydride | InChI=1S/Be.H | AYBCUKQQDUJLQN-UHFFFAOYSA-N | [BeH] | Beryllium hydride | |
13597972 | BeH+ | beryllium monohydride cation | InChI=1S/Be.H/q+1; | ZMHJNSGNHYXBAE-UHFFFAOYSA-N | [BeH+] | ||
7787522 | BeH2 | beryllium dihydride | InChI=1S/Be.2H | RWASOQSEFLDYLC-UHFFFAOYSA-N | [BeH2] | Beryllium hydride | |
7787522 | BeH2+ | Beryllium dihydride cation | InChI=1S/Be.2H/q+1;; | LIYOQPNVGOXTMQ-UHFFFAOYSA-N | [BeH2+] | ||
7787522 | BeH2+ | Beryllium dihydride cation | InChI=1S/Be.2H/q+1;; | LIYOQPNVGOXTMQ-UHFFFAOYSA-N | [BeH2+] | ||
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-] | ||
13766262 | BH | Boron monohydride | InChI=1S/BH/h1H | UWBOAQKPEXKXSU-UHFFFAOYSA-N | [BH] | Borane; Borane(1) | |
13766262 | BH+ | boron monohydride cation | InChI=1S/BH/h1H/q+1 | HJCAPRQJPXZNOT-UHFFFAOYSA-N | [BH+] | ||
14452643 | BH2- | boron dihydride anion | InChI=1S/BH2/h1H2/q-1 | CBWJKNQKWLEEPG-UHFFFAOYSA-N | [BH2-] | ||
14452643 | BH2 | boron dihydride | InChI=1S/BH2/h1H2 | IOCVPZINIZVUIL-UHFFFAOYSA-N | [BH2] | BH2 Radical; Borane(2); Boron dihydride | |
14452643 | BH2+ | Boron dihydride cation | InChI=1S/BH2/h1H2/q+1 | RCNJPCYKNBLHDC-UHFFFAOYSA-N | [BH2+] | ||
13283313 | BH3- | boron trihydride anion | InChI=1S/BH3/h1H3/q-1 | RAGFTAWPNNEELE-UHFFFAOYSA-N | [BH3-] | ||
13283313 | BH3- | boron trihydride anion | InChI=1S/BH3/h1H3/q-1 | RAGFTAWPNNEELE-UHFFFAOYSA-N | [BH3-] | ||
13283313 | BH3 | boron trihydride | InChI=1S/BH3/h1H3 | UORVGPXVDQYIDP-UHFFFAOYSA-N | B | Borane; Borane(3) | |
13283313 | BH3+ | boron trihydride cation | InChI=1S/BH3/h1H3/q+1 | YXFJCDMOWXLUFT-UHFFFAOYSA-N | [BH3+] | ||
13283313 | BH3+ | boron trihydride cation | InChI=1S/BH3/h1H3/q+1 | YXFJCDMOWXLUFT-UHFFFAOYSA-N | [BH3+] | ||
13283313 | BH3+ | boron trihydride cation | InChI=1S/BH3/h1H3/q+1 | YXFJCDMOWXLUFT-UHFFFAOYSA-N | [BH3+] | ||
16971292 | BH4- | borohydride anion | InChI=1S/BH4/h1H4/q-1 | CROBTXVXNQNKKO-UHFFFAOYSA-N | [BH4-] | ||
16971292 | BH4 | borohydride | InChI=1S/BH4/h1H4 | RPHDAPRHVMJYOJ-UHFFFAOYSA-N | [BH4] | ||
16971292 | BH4 | borohydride | InChI=1S/BH4/h1H4 | RPHDAPRHVMJYOJ-UHFFFAOYSA-N | [BH4] | ||
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-] | ||
3315375 | CH | Methylidyne | InChI=1S/CH/h1H | VRLIPUYDFBXWCH-UHFFFAOYSA-N | [CH] | Methylidyne | |
3315375 | CH+ | Methylidyne cation | InChI=1S/CH/h1H/q+1 | WVVLBIYUCXYYEU-UHFFFAOYSA-N | [CH+] | ||
2465567 | CH2- | methylene anion | InChI=1S/CH2/h1H2/q-1 | BBNHULVYDKYRSP-UHFFFAOYSA-N | [CH2-] | ||
2465567 | CH2 | Methylene | InChI=1S/CH2/h1H2 | HZVOZRGWRWCICA-UHFFFAOYSA-N | [CH2] | An error occurred on the server when processing the URL. Please contact the system administrator. If you are the system administrator please click here to find out more about this error. |