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Benzenoids

Organic compounds that are derived from or have a benzene group in their molecular structure. Benzene is an aromatic organic molecule composed of 6 carbon atoms and 6 hydrogen atoms that form a ring. Includes derivatives and substituted molecules.
Benzene and substituted derivatives (17)
Phenols (5)
Naphthalenes (2)
Anthracenes (1)
Indanes (1)

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1 – 15 of 21 results
1

Tamoxifen, MP Biomedicals

CAS: 10540-29-1 Molecular Formula: C26H29NO Molecular Weight (g/mol): 371.52 MDL Number: MFCD00010454 InChI Key: NKANXQFJJICGDU-QPLCGJKRSA-N PubChem CID: 2733526 ChEBI: CHEBI:41774 SMILES: CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1

PubChem CID 2733526
CAS 10540-29-1
Molecular Weight (g/mol) 371.52
ChEBI CHEBI:41774
MDL Number MFCD00010454
SMILES CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
InChI Key NKANXQFJJICGDU-QPLCGJKRSA-N
Molecular Formula C26H29NO
2

Melanin, MP Biomedicals™

CAS: 8049-97-6 Molecular Formula: C18H10N2O4 Molecular Weight (g/mol): 318.288 InChI Key: XUMBMVFBXHLACL-UHFFFAOYSA-N Synonym: melanin,phaeomelanins,d0wq4g,melanin from sepia officinalis,6,14-dimethyl-4,12-diazapentacyclo 8.6.1.1; 2,5 .0; 13,17 .0; 9,18 octadeca-1 17 ,2,5,9 18 ,10,13-hexaene-7,8,15,16-tetrone,6,14-dimethyl-4,12-diazapentacyclo 8.6.1.1^ 2,5 .0^ 13,17 .0^ 9,18 octadeca-1 17 ,2,5,9 18 ,10,13-hexaene-7,8,15,16-tetrone PubChem CID: 6325610 SMILES: CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O

PubChem CID 6325610
CAS 8049-97-6
Molecular Weight (g/mol) 318.288
SMILES CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O
Synonym melanin,phaeomelanins,d0wq4g,melanin from sepia officinalis,6,14-dimethyl-4,12-diazapentacyclo 8.6.1.1; 2,5 .0; 13,17 .0; 9,18 octadeca-1 17 ,2,5,9 18 ,10,13-hexaene-7,8,15,16-tetrone,6,14-dimethyl-4,12-diazapentacyclo 8.6.1.1^ 2,5 .0^ 13,17 .0^ 9,18 octadeca-1 17 ,2,5,9 18 ,10,13-hexaene-7,8,15,16-tetrone
InChI Key XUMBMVFBXHLACL-UHFFFAOYSA-N
Molecular Formula C18H10N2O4
3

Hematoxylin, MP Biomedicals™

CAS: 517-28-2 Molecular Formula: C16H14O6 Molecular Weight (g/mol): 302.28 MDL Number: MFCD00078111 InChI Key: WZUVPPKBWHMQCE-WKTCHCBJNA-N Synonym: hematoxylin,hydroxybrasilin PubChem CID: 45029742 IUPAC Name: (1R,10S)-8-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2(7),3,5,12(17),13,15-hexaene-5,6,10,14,15-pentol SMILES: [H][C@]12C3=C(C[C@@]1(O)COC1=C2C=CC(O)=C1O)C=C(O)C(O)=C3

PubChem CID 45029742
CAS 517-28-2
Molecular Weight (g/mol) 302.28
MDL Number MFCD00078111
SMILES [H][C@]12C3=C(C[C@@]1(O)COC1=C2C=CC(O)=C1O)C=C(O)C(O)=C3
Synonym hematoxylin,hydroxybrasilin
IUPAC Name (1R,10S)-8-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2(7),3,5,12(17),13,15-hexaene-5,6,10,14,15-pentol
InChI Key WZUVPPKBWHMQCE-WKTCHCBJNA-N
Molecular Formula C16H14O6
4

Diphenylacetonitrile, MP Biomedicals™

CAS: 86-29-3 Molecular Formula: C14H11N Molecular Weight (g/mol): 193.249 InChI Key: NEBPTMCRLHKPOB-UHFFFAOYSA-N Synonym: diphenylacetonitrile,dipan,diphenatrile,benzhydrylcyanide,diphenylmethylcyanide,benzyhydrylcyanide,acetonitrile, diphenyl,benzeneacetonitrile, alpha-phenyl,usaf kf-13,difenylacetonitril PubChem CID: 6837 IUPAC Name: 2,2-diphenylacetonitrile SMILES: C1=CC=C(C=C1)C(C#N)C2=CC=CC=C2

PubChem CID 6837
CAS 86-29-3
Molecular Weight (g/mol) 193.249
SMILES C1=CC=C(C=C1)C(C#N)C2=CC=CC=C2
Synonym diphenylacetonitrile,dipan,diphenatrile,benzhydrylcyanide,diphenylmethylcyanide,benzyhydrylcyanide,acetonitrile, diphenyl,benzeneacetonitrile, alpha-phenyl,usaf kf-13,difenylacetonitril
IUPAC Name 2,2-diphenylacetonitrile
InChI Key NEBPTMCRLHKPOB-UHFFFAOYSA-N
Molecular Formula C14H11N
5

Vitamin K1, MP Biomedicals™

CAS: 84-80-0 Molecular Formula: C31H46O2 Molecular Weight (g/mol): 450.707 InChI Key: MBWXNTAXLNYFJB-NKFFZRIASA-N Synonym: vitamin k1,phytonadione,phylloquinone,phytylmenadione,phyllochinon,phytomenadione,alpha-phylloquinone,3-phytylmenadione,konakion,2-methyl-3-phytyl-1,4-naphthoquinone PubChem CID: 5284607 ChEBI: CHEBI:18067 IUPAC Name: 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione SMILES: CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C

PubChem CID 5284607
CAS 84-80-0
Molecular Weight (g/mol) 450.707
ChEBI CHEBI:18067
SMILES CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
Synonym vitamin k1,phytonadione,phylloquinone,phytylmenadione,phyllochinon,phytomenadione,alpha-phylloquinone,3-phytylmenadione,konakion,2-methyl-3-phytyl-1,4-naphthoquinone
IUPAC Name 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
InChI Key MBWXNTAXLNYFJB-NKFFZRIASA-N
Molecular Formula C31H46O2
6

Butylated Hydroxytoluene Crystalline MP Biomedicals

CAS: 128-37-0 Molecular Formula: C15H24O Molecular Weight (g/mol): 220.356 InChI Key: NLZUEZXRPGMBCV-UHFFFAOYSA-N Synonym: 2,6-di-tert-butyl-4-methylphenol,butylated hydroxytoluene,butylhydroxytoluene,2,6-di-tert-butyl-p-cresol,2,6-di-t-butyl-4-methylphenol,ionol,dbpc,dibunol,stavox,bht PubChem CID: 31404 ChEBI: CHEBI:34247 IUPAC Name: 2,6-ditert-butyl-4-methylphenol SMILES: CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C

PubChem CID 31404
CAS 128-37-0
Molecular Weight (g/mol) 220.356
ChEBI CHEBI:34247
SMILES CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
Synonym 2,6-di-tert-butyl-4-methylphenol,butylated hydroxytoluene,butylhydroxytoluene,2,6-di-tert-butyl-p-cresol,2,6-di-t-butyl-4-methylphenol,ionol,dbpc,dibunol,stavox,bht
IUPAC Name 2,6-ditert-butyl-4-methylphenol
InChI Key NLZUEZXRPGMBCV-UHFFFAOYSA-N
Molecular Formula C15H24O
7

Butylated Hydroxytoluene, 99.5%, MP Biomedicals™

CAS: 128-37-0 Molecular Formula: C15H24O Molecular Weight (g/mol): 220.356 InChI Key: NLZUEZXRPGMBCV-UHFFFAOYSA-N Synonym: 2,6-di-tert-butyl-4-methylphenol,butylated hydroxytoluene,butylhydroxytoluene,2,6-di-tert-butyl-p-cresol,2,6-di-t-butyl-4-methylphenol,ionol,dbpc,dibunol,stavox,bht PubChem CID: 31404 ChEBI: CHEBI:34247 IUPAC Name: 2,6-ditert-butyl-4-methylphenol SMILES: CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C

PubChem CID 31404
CAS 128-37-0
Molecular Weight (g/mol) 220.356
ChEBI CHEBI:34247
SMILES CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
Synonym 2,6-di-tert-butyl-4-methylphenol,butylated hydroxytoluene,butylhydroxytoluene,2,6-di-tert-butyl-p-cresol,2,6-di-t-butyl-4-methylphenol,ionol,dbpc,dibunol,stavox,bht
IUPAC Name 2,6-ditert-butyl-4-methylphenol
InChI Key NLZUEZXRPGMBCV-UHFFFAOYSA-N
Molecular Formula C15H24O
8

Butylated Hydroxyanisole, 98.5%, MP Biomedicals™

CAS: 25013-16-5 Molecular Formula: C11H16O2 Molecular Weight (g/mol): 180.247 InChI Key: MRBKEAMVRSLQPH-UHFFFAOYSA-N Synonym: 3-tert-butyl-4-hydroxyanisole,4-hydroxy-3-tert-butylanisole,2-tert-butyl-4-methoxyphenol,3-bha,4-methoxy-2-tert-butylphenol,3-t-butyl-4-hydroxyanisole,phenol, 2-1,1-dimethylethyl-4-methoxy,2-1,1-dimethylethyl-4-methoxyphenol,2-butyl-4-hydroxyanisole,phenol, 2-tert-butyl-4-methoxy PubChem CID: 8456 ChEBI: CHEBI:76358 IUPAC Name: 2-tert-butyl-4-methoxyphenol SMILES: CC(C)(C)C1=C(C=CC(=C1)OC)O

PubChem CID 8456
CAS 25013-16-5
Molecular Weight (g/mol) 180.247
ChEBI CHEBI:76358
SMILES CC(C)(C)C1=C(C=CC(=C1)OC)O
Synonym 3-tert-butyl-4-hydroxyanisole,4-hydroxy-3-tert-butylanisole,2-tert-butyl-4-methoxyphenol,3-bha,4-methoxy-2-tert-butylphenol,3-t-butyl-4-hydroxyanisole,phenol, 2-1,1-dimethylethyl-4-methoxy,2-1,1-dimethylethyl-4-methoxyphenol,2-butyl-4-hydroxyanisole,phenol, 2-tert-butyl-4-methoxy
IUPAC Name 2-tert-butyl-4-methoxyphenol
InChI Key MRBKEAMVRSLQPH-UHFFFAOYSA-N
Molecular Formula C11H16O2
9

Succinyl sulfathiazole, 99.48%, MP Biomedicals™

CAS: 116-43-8 Molecular Formula: C13H13N3O5S2 Molecular Weight (g/mol): 355.383 MDL Number: MFCD00022437 InChI Key: SKVLYVHULOWXTD-UHFFFAOYSA-N Synonym: succinylsulfathiazole,cremosuxidine,sulfasuccidine,sulfasuccinil,sulfasuxidine,colistatin,sulfadigesin,sulfasuccithiazole,sulfasuccidin,sulfenterone PubChem CID: 5315 ChEBI: CHEBI:9309 IUPAC Name: 4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid SMILES: C1=CC(=CC=C1NC(=O)CCC(=O)O)S(=O)(=O)NC2=NC=CS2

PubChem CID 5315
CAS 116-43-8
Molecular Weight (g/mol) 355.383
ChEBI CHEBI:9309
MDL Number MFCD00022437
SMILES C1=CC(=CC=C1NC(=O)CCC(=O)O)S(=O)(=O)NC2=NC=CS2
Synonym succinylsulfathiazole,cremosuxidine,sulfasuccidine,sulfasuccinil,sulfasuxidine,colistatin,sulfadigesin,sulfasuccithiazole,sulfasuccidin,sulfenterone
IUPAC Name 4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid
InChI Key SKVLYVHULOWXTD-UHFFFAOYSA-N
Molecular Formula C13H13N3O5S2
10

Rosmarinic Acid, 98.6%, MP Biomedicals™

CAS: 20283-92-5 Molecular Formula: C18H16O8 Molecular Weight (g/mol): 360.318 MDL Number: MFCD00017740 InChI Key: DOUMFZQKYFQNTF-WUTVXBCWSA-N Synonym: rosmarinic acid,rosemary acid,r-rosmarinic acid,unii-mqe6xg29yi,rosmarinate,mqe6xg29yi,labiatenic acid,r-o-3,4-dihydroxycinnamoyl-3-3,4-dihydroxyphenyl lactic acid,3,4-dihydroxycinnamic acid r-1-carboxy-2-3,4-dihydroxyphenyl ethyl ester,2r-3-3,4-dihydroxyphenyl-2-2e-3-3,4-dihydroxyphenyl prop-2-enoyloxy propanoic acid PubChem CID: 5281792 ChEBI: CHEBI:50371 IUPAC Name: (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid SMILES: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O

PubChem CID 5281792
CAS 20283-92-5
Molecular Weight (g/mol) 360.318
ChEBI CHEBI:50371
MDL Number MFCD00017740
SMILES C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Synonym rosmarinic acid,rosemary acid,r-rosmarinic acid,unii-mqe6xg29yi,rosmarinate,mqe6xg29yi,labiatenic acid,r-o-3,4-dihydroxycinnamoyl-3-3,4-dihydroxyphenyl lactic acid,3,4-dihydroxycinnamic acid r-1-carboxy-2-3,4-dihydroxyphenyl ethyl ester,2r-3-3,4-dihydroxyphenyl-2-2e-3-3,4-dihydroxyphenyl prop-2-enoyloxy propanoic acid
IUPAC Name (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
InChI Key DOUMFZQKYFQNTF-WUTVXBCWSA-N
Molecular Formula C18H16O8
11

3,3',5,5'-Tetramethylbenzidine, MP Biomedicals™

CAS: 54827-17-7 Molecular Formula: C16H20N2 Molecular Weight (g/mol): 240.35 InChI Key: UAIUNKRWKOVEES-UHFFFAOYSA-N Synonym: 3,3',5,5'-tetramethylbenzidine,3,3',5,5'-tetramethyl-1,1'-biphenyl-4,4'-diamine,3,5,3',5'-tetramethylbenzidine,tmb,3,3',5,5'-tetramethyl benzidine,tmb substrate,bm blue,ccris 4727,tmb plus,tmb, insoluble PubChem CID: 41206 IUPAC Name: 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline SMILES: CC1=CC(=CC(=C1N)C)C2=CC(=C(C(=C2)C)N)C

PubChem CID 41206
CAS 54827-17-7
Molecular Weight (g/mol) 240.35
SMILES CC1=CC(=CC(=C1N)C)C2=CC(=C(C(=C2)C)N)C
Synonym 3,3',5,5'-tetramethylbenzidine,3,3',5,5'-tetramethyl-1,1'-biphenyl-4,4'-diamine,3,5,3',5'-tetramethylbenzidine,tmb,3,3',5,5'-tetramethyl benzidine,tmb substrate,bm blue,ccris 4727,tmb plus,tmb, insoluble
IUPAC Name 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline
InChI Key UAIUNKRWKOVEES-UHFFFAOYSA-N
Molecular Formula C16H20N2
12

p-Aminobenzoic Acid, 99+%, MP Biomedicals

CAS: 150-13-0 Molecular Formula: C7H7NO2 Molecular Weight (g/mol): 137.14 MDL Number: MFCD00007894 InChI Key: ALYNCZNDIQEVRV-UHFFFAOYSA-N Synonym: p-aminobenzoic acid,paba,para-aminobenzoic acid,vitamin bx,sunbrella,p-carboxyaniline,4-carboxyaniline,hachemina,paraminol,benzoic acid, 4-amino PubChem CID: 978 ChEBI: CHEBI:30753 IUPAC Name: 4-aminobenzoic acid SMILES: NC1=CC=C(C=C1)C(O)=O

PubChem CID 978
CAS 150-13-0
Molecular Weight (g/mol) 137.14
ChEBI CHEBI:30753
MDL Number MFCD00007894
SMILES NC1=CC=C(C=C1)C(O)=O
Synonym p-aminobenzoic acid,paba,para-aminobenzoic acid,vitamin bx,sunbrella,p-carboxyaniline,4-carboxyaniline,hachemina,paraminol,benzoic acid, 4-amino
IUPAC Name 4-aminobenzoic acid
InChI Key ALYNCZNDIQEVRV-UHFFFAOYSA-N
Molecular Formula C7H7NO2
13

Methyl-p -hydroxybenzoate, 99.83%, MP Biomedicals™

CAS: 99-76-3 Molecular Formula: C8H8O3 Molecular Weight (g/mol): 152.149 InChI Key: LXCFILQKKLGQFO-UHFFFAOYSA-N Synonym: methylparaben,methyl paraben,methyl p-hydroxybenzoate,nipagin,methyl parahydroxybenzoate,maseptol,p-hydroxybenzoic acid methyl ester,4-hydroxybenzoic acid methyl ester,p-carbomethoxyphenol,tegosept m PubChem CID: 7456 ChEBI: CHEBI:31835 IUPAC Name: methyl 4-hydroxybenzoate SMILES: COC(=O)C1=CC=C(C=C1)O

PubChem CID 7456
CAS 99-76-3
Molecular Weight (g/mol) 152.149
ChEBI CHEBI:31835
SMILES COC(=O)C1=CC=C(C=C1)O
Synonym methylparaben,methyl paraben,methyl p-hydroxybenzoate,nipagin,methyl parahydroxybenzoate,maseptol,p-hydroxybenzoic acid methyl ester,4-hydroxybenzoic acid methyl ester,p-carbomethoxyphenol,tegosept m
IUPAC Name methyl 4-hydroxybenzoate
InChI Key LXCFILQKKLGQFO-UHFFFAOYSA-N
Molecular Formula C8H8O3
14

3,4-Dihydroxybenzylamine Hydrobromide, MP Biomedicals™

CAS: 16290-26-9 Molecular Formula: C7H10BrNO2 Molecular Weight (g/mol): 220.07 MDL Number: MFCD00012859 InChI Key: BVFZTXFCZAXSHN-UHFFFAOYSA-N Synonym: 3,4-dihydroxybenzylamine hydrobromide,4-aminomethyl benzene-1,2-diol hydrobromide,dhba hydrobromide,acmc-1afa4,1, 4-aminomethyl-, hydrobromide,4-aminomethyl catechol hydrobromide,3,4 dihydroxybenzylamine hydrobromide,3,4-dihy-droxybenzylamine hydrobromide,3,4-dihydroxy benzylamine hydrobromide,4-aminomethyl benzene-1,2-diol, bromide PubChem CID: 13343562 IUPAC Name: hydrogen 4-(aminomethyl)benzene-1,2-diol bromide SMILES: [H+].[Br-].NCC1=CC=C(O)C(O)=C1

PubChem CID 13343562
CAS 16290-26-9
Molecular Weight (g/mol) 220.07
MDL Number MFCD00012859
SMILES [H+].[Br-].NCC1=CC=C(O)C(O)=C1
Synonym 3,4-dihydroxybenzylamine hydrobromide,4-aminomethyl benzene-1,2-diol hydrobromide,dhba hydrobromide,acmc-1afa4,1, 4-aminomethyl-, hydrobromide,4-aminomethyl catechol hydrobromide,3,4 dihydroxybenzylamine hydrobromide,3,4-dihy-droxybenzylamine hydrobromide,3,4-dihydroxy benzylamine hydrobromide,4-aminomethyl benzene-1,2-diol, bromide
IUPAC Name hydrogen 4-(aminomethyl)benzene-1,2-diol bromide
InChI Key BVFZTXFCZAXSHN-UHFFFAOYSA-N
Molecular Formula C7H10BrNO2
15

Folinic acid, calcium salt, 99.4%, MP Biomedicals™

CAS: 1492-18-8 Molecular Formula: C20H21CaN7O7 Molecular Weight (g/mol): 511.51 MDL Number: MFCD00006704 InChI Key: KVUAALJSMIVURS-AEQORCIRNA-L Synonym: calcium folinate PubChem CID: 131675590 SMILES: [Ca++].NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N2C=O)N1

PubChem CID 131675590
CAS 1492-18-8
Molecular Weight (g/mol) 511.51
MDL Number MFCD00006704
SMILES [Ca++].NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N2C=O)N1
Synonym calcium folinate
InChI Key KVUAALJSMIVURS-AEQORCIRNA-L
Molecular Formula C20H21CaN7O7