IDEADB

Available Species

Name	Chemical Formula	Nominal Mass	InChI	CAS
Atomic brom	Br	81		7726-95-6
Atomic Carbon	C	12	InChI=1S/C
1-Benzosuberone	C11H12O	160	InChI=1S/C11H12O/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7H,2,4,6,8H2	826-73-3
	C13H18NO4	252
Ibuprofen	C13H18O2	206	InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)	15687-27-1
	C13H18O3	222
Musk ketone	C14H18N2O5	294	InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3	81-14-1
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoate	C14H18NO3	248
3-[[4-(2-methylpropoxy)benzoyl]amino]propanoate	C14H18NO4	264
	C14H18O2	218
	C14H18O3	234
NCONH2-	C1H2N2O1	58
NHCONH2-	C1H3N2O1	59
ONHCONH2-	C1H3N2O2	75
Cyanate	C1N1O1	42
	C2	24
	C2ClF2O	113
	C2F3OClH	133
	C2H	25
Acetylene	C2H2	26	InChI=1S/C2H2/c1-2/h1-2H	74-86-2
	C2H2F3	83
Cyanomethanide	C2H2N	40
1,3-diazete	C2H2N2	54	InChI=1S/C2H2N2/c1-3-2-4-1/h1-2H	287-42-3
	C2H2N5O4	160
Ethynol	C2H2O	42	InChI=1S/C2H2O/c1-2-3/h1,3H	32038-79-2
Vinyl radical	C2H3	27	InChI=1S/C2H3/c1-2/h1H,2H2	2669-89-8
	C2H3N	41
ethenyliminoazanide	C2H3N2	55
	C2H3N2O	71
	C2H3O	43
Ethylene	C2H4	28	InChI=1S/C2H4/c1-2/h1-2H2	74-85-1
	C2H4N	42
Aminoacetonitrile	C2H4N2	56	InChI=1S/C2H4N2/c3-1-2-4/h1,3H2	540-61-4
	C2H4N3O2	102
	C2H4NO2	74
Acetaldehyde	C2H4O	44	InChI=1S/C2H4O/c1-2-3/h2H,1H3	75-07-0
	C2H4S2	92
	C2H5S2	93
	C2H6N	44
Dimethyldisulfid	C2H6S2	94		624-92-0
	C2HF2O	79
2-deuterioethenylideneazanide	C2HN	39	InChI=1S/C2HN/c1-2-3/h1H/i1D
	C2HO	41
	C3H1N3	79
Enflurane	C3H2ClF5O	184	InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H	13838-16-9
Isoflurane	C3H2ClF5O	184	InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H
	C3H2N2	66
pyrazol-3-one	C3H2N2O	82	InChI=1S/C3H2N2O/c6-3-1-2-4-5-3/h1-2H	39455-90-8
	C3H2N3O2	112
azet-2-olate	C3H2NO	68
	C3H3N1	53
	C3H3N2	67
	C3H3N2O	83
2-Nitroimidazole	C3H3N3O2	113		527-73-1
4-Nitroimidazole	C3H3N3O2	113		3034-38-6
	C3H3O2	71
	C3H4N	54
	C3H4N3	82
	C3H4NO	70
	C3H4NO2	86
	C3H4O2	72
	C3H5N4O2	129
	C3H5NO	71
	C3H5NO2	87
	C3H6N5O4	176
	C3H6NO2	88
	C3H7N2O	87
ß-Alanine	C3H7NO2	89	InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)	107-95-9
	C3HClF5O	183
	C3HN2	65
isocyanatoethyne	C3HNO	67	InChI=1S/C3HNO/c1-2-4-3-5/h1H	67723-39-1
	C3N	50
	C3NO	66
	C4H10N	72
1,3-Butadiyne	C4H2	50	InChI=1S/C4H2/c1-3-4-2/h1-2H	460-12-8
5-chloropyrimidine-2,4-dione	C4H2ClN2O2	145	InChI=1S/C4H2ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H,7,8,9)
pyrimidine-2,5-dione	C4H2N2O2	110	InChI=1S/C4H2N2O2/c7-3-1-5-4(8)6-2-3/h1-2H
	C4H2N3	92
5-Bromuracil	C4H3BrN2O2	190		51-20-7
5-CHLOROURACIL	C4H3ClN2O2	146	InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)	1820-81-1
	C4H3N2O2	111
Uracil	C4H4N2O2	112	InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)	66-22-8
Cytosinide	C4H4N3O	110		19224-69-2
	C4H5N2O	97
Cytosine	C4H5N3O	111	InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)	71-30-7
	C4H6D2NO2	104
	C4H6D3NO2	106
	C4H6N5O2	156
	C4H7N6O4	203
	C4H8N7O6	250
HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine)	C4H8N8O8	296	InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2	2691-41-0
	C4H8NO2	102
3-Aminobutanoic acid	C4H9NO2	103	InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)	541-48-0
4-aminobutyric acid	C4H9NO2	103	InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)	56-12-2
Alpha-aminobutanoic acid	C4H9NO2	103
	C5H10NO	100
	C5H10NO2	116
	C5H11N2O	115
Valine	C5H11NO2	117
	C5H2DN5	134
	C5H2N5	132
	C5H3DN5	135
	C5H3N3O	121
	C5H3N4	119
	C5H3N4O	135
	C5H3N5	133
Adenine-2-d1	C5H4DN5	136		109923-52-6
	C5H4N2O2	124
Purine	C5H4N4	120	InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
Hypoxanthin	C5H4N4O	136		68-94-0
	C5H4N5	134
	C5H5N2O2	125		61529-55-3
Adenine	C5H5N5	135	InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)	73-24-5
2-methylfuran	C5H5O	81	InChI=1S/C5H5O/c1-5-3-2-4-6-5/h2-4H,1H2
Thymine	C5H6N2O2	126	InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)	65-71-4
Furfuryl alcohol	C5H6O2	98	InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2	98-00-0
	C5H7NO	97
	C5H8NO	98
	C5H9NO	99
	C5H9NO2	115
	C5H9O2	101
	C5HN4	117
Buckminster-Fullerene	C60	720	InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59	99685-96-8
	C6H10N2O2	142
Alanine anhydride	C6H10N2O2	142	InChI=1S/C6H10N2O2/c1-3-5(9)8-4(2)6(10)7-3/h3-4H,1-2H3,(H,7,10)(H,8,9)/t3-,4-/m0/s1	5625-46-7
	C6H11N2O3	159
Dialanine	C6H12N2O3	160	InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)	2867-20-1
1,3-Dinitrobenzene	C6H4N2O4	168	InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H	25154-54-5
	C6H5	77
	C6H5N5	147
nitrobenzene	C6H5NO2	123	InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H	98-95-3
nitrobenzene	C6H5NO2	123	InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H	98-95-3
Benzene	C6H6	78	InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H	71-43-2
	C6H6N5	148
	C6H7N2O2	139
9-Methyladenine	C6H7N5	149	InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)	700-00-5
	C6H8N2O	124
	C6H8N2O2	140
	C6H9N2O2	141
	C7H4	88
5-nitroanthranilate	C7H5N2O4	181
5-amino-2-hydroxy-3-nitrobenzoate	C7H5N2O5	197
trinitrotoluene	C7H5N3O6	227	InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3	118-96-7
	C7H5NO	119
	C7H5NO3	151
	C7H5NO4	167
	C7H6NO	120
	C7H6NO2	136
	C7H6O	106
	C7H7	91
2-Nitrotoluene	C7H7NO2	137	InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3	88-72-2
3-Nitrotoluene	C7H7NO2	137	InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3	99-08-1
4-Nitrotoluene	C7H7NO2	137	InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3	99-99-0
	C7H7O	107
Toluene	C7H8	92	InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3	108-88-3
	C7H8N5	162
6-dimethyladenine	C7H9N5	163	InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)	938-55-6
2-(diethylamino)butanoate	C8H16NO2	158
2-Aminooctanoic acid	C8H17NO2	159	InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)	644-90-6
5-bromouridine	C9H11BrN2O6	322	InChI=1S/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1	957-75-5
	CCH2	26
Chloromethylidyne	CCl	47	InChI=1S/CCl/c1-2	3889-76-7
	CCl2	82	InChI=1S/CCl2/c2-1-3	1605-72-7
	CF2Cl	85
Methylidyne	CH	13	InChI=1S/CH/h1H	3315-37-5
Methylene	CH2	14	InChI=1S/CH2/h1H2	2465-56-7
	CH2COO	58
	CH2COOH	59
	CH2N	28
Cyanamide	CH2N2	42	InChI=1S/CH2N2/c2-1-3/h2H2	420-04-2
Carbamoyl	CH2NO	44	InChI=1S/CH2NO/c2-1-3/h(H2,2,3)	2858-51-7
	CH2S	46
	CH2S2	78
	CH3	15
2-nitrotoluene	CH3C6H4NO2	137
Formamide	CH3NO	45	InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)	75-12-7
	CH3S	47
	CH3S2	79
Hydroxyurea	CH4N2O2	76		127-07-1
	CHCl	48	InChI=1S/CHCl/c1-2/h1H	2108-20-5
	CHCl2	83	InChI=1S/CHCl2/c2-1-3/h1H	3474-12-2
Chloromethane	CHCl3	118	InChI=1S/CHCl3/c2-1(3)4/h1H	67-66-3
	CHCO	41
	CHN2	41
Peroxycyanic Acid	CHNO2	59	InChI=1S/CHNO2/c2-1-4-3/h3H
	CHS2	77
Atomic Chlorine	Cl	35	InChI=1S/Cl
	Cl2	70	InChI=1S/Cl2/c1-2	7782-50-5
	ClC2F3	116
	ClFH	55
	CN	27
cyanide	CN	26
Cyanonitrene	CN2	40	InChI=1S/CN2/c2-1-3
	CNO	42
$l^{2}-azanylidenemethanone	CNO	42	InChI=1S/CNO/c2-1-3	22400-26-6
	CO2	44
	COND2	46
	CONH2	45
	CONH2	44
	COOH	45
Atomic deuteron	D	2		12597-73-8
	DCNH	29
	DCO	30
	DCON	44
	DCONH	45
1D-formamide	DCONH2	46
Fluorine	F	19
	F2H	39
Atomic Hydrogen	H	1	InChI=1S/H	12385-13-6
	H2N1O1	32
Water	H2O	18	InChI=1S/H2O/h1H2
	HCl2	71
	HCNCl	62
	HCND	29
	HCNH	28
Formyl radical	HCO	29		2597-44-6
	HCON	43
	HCOND	45
N,N,D-formamide	HCOND2	47
	HO	17
	N2O	44
	N2O2	60
	N2O4H	93
	ND2	18
Nitrogen monohydride	NH	15
Amido radical	NH2	16		13770-40-6
Nitrite	NO2	46	InChI=1S/NO2/c2-1-3	14797-65-0
Atomic Oxygen	O	16	InChI=1S/O
	OC2F	59
	OCN	43
Cyanate	OCN	42		661-20-1
	OFC	47
	OH	17
	OHCF2	67
Sulphur	S	32
	S2	64
	SH	33
	WCl2O	270
	WCl2O2	286
	WCl3	289
	WCl3O	305
	WCl4	324
	WCl4O	340
Wolfram(VI)-chloride	WCl6	394		13283-01-7
	WClO2	251