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| CAS Number | 3902-71-4 |
| Catalog Number | AG003V59(AGN-PC-0D76YS) |
| Chemical Name | TRIOXSALEN |
| EC Number | 223-459-0 |
| IUPAC Name | 2,5,9-trimethylfuro[3,2-g]chromen-7-one |
| InChI | InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 |
| InChI Key | FMHHVULEAZTJMA-UHFFFAOYSA-N |
| MDL Number | MFCD00005010 |
| Molecular Formula | C14H12O3 |
| Molecular Weight | 228.2433 |
| SMILES | Cc1cc(=O)oc2c1cc3cc(oc3c2C)C |
| UNII | Y6UY8OV51T |
| Synonyms | 2,5,9-Trimethyl-7H-furo(3,2-g)benzopyran-7-one,
4,5',8-Trimethylpsoralen,
NSC 71047,
NSC-71047,
NSC71047,
Trimethylpsoralen,
Trioxisalenum,
Trioxsalen,
Trioxysalen,
Trisoralen,
trioxsalen,
Trisoralen,
3902-71-4,
Trioxysalen,
Trimethylpsoralen,
4,5',8-Trimethylpsoralen,
Elder 8011,
Trioxisaleno,
Trioxysalene,
Trioxysalenum,
2',4,8-Trimethylpsoralen,
4,5',8-Trimethylpsoralene,
NSC-71047,
2,5,9-Trimethyl-7H-furo[3,2-g]chromen-7-one,
UNII-Y6UY8OV51T,
NSC71047,
Trioxysalene [INN-French],
Trioxysalenum [INN-Latin],
Trioxisaleno [INN-Spanish],
NSC 71047,
7H-Furo[3,2-g][1]benzopyran-7-one, 2,5,9-trimethyl-,
TRIOXSALIN,
2,5,9-Trimethylfuro[3,2-g]benzopyran-7-one,
EINECS 223-459-0,
MFCD00005010,
4,8,5'-Trimethylpsoralen,
BRN 0221723,
Y6UY8OV51T,
2,5,9-Trimethyl-7H-furo(3,2-g)(1)benzopyran-7-one,
7H-Furo(3,2-g)(1)benzopyran-7-one, 2,5,9-trimethyl-,
2,5,9-trimethylfuro[3,2-g]chromen-7-one,
CHEBI:28329,
FMHHVULEAZTJMA-UHFFFAOYSA-N,
7-Oxo-2,5,9-Trimethyl-7H-furo(3,2-g)(1)benzopyron,
NCGC00016643-01,
CAS-3902-71-4,
6-Hydroxy-beta,2,7-trimethyl-5-benzofuranacrylic acid gamma-lactone,
DSSTox_CID_3716,
DSSTox_RID_77160,
DSSTox_GSID_23716,
4,5',8-Trimethylpsoralen, 97.5%,
Trioxsalen [USAN],
SR-01000812969,
Trioxsalen [USAN:USP],
2,5,9-Trimethylpsoralen,
4,5,8-Trimethylpsoralen,
antipsoriatic,
Trioxalen,
Trixsalen,
Trisoralen (TN),
Trioxsalen (USP),
Prestwick_148,
Trioxysalen [INN],
LACTONE,
4,8-Trimethylpsoralen,
Spectrum_000169,
4,8-Trimethylpsoralene,
2',8-Trimethylpsoralen,
AC1L1KOB,
Trioxysalen (JAN/INN),
Prestwick0_000709,
Prestwick1_000709,
Prestwick2_000709,
Prestwick3_000709,
Spectrum2_001083,
Spectrum3_001378,
Spectrum4_000883,
Spectrum5_001557,
SCHEMBL1252,
CHEMBL1475,
Oprea1_203343,
BSPBio_000897,
BSPBio_002936,
KBioGR_001286,
KBioSS_000649,
5-19-04-00472 (Beilstein Handbook Reference),
MLS001173417,
DivK1c_000380,
SPECTRUM1500596,
SPBio_001126,
SPBio_002818,
BPBio1_000987,
MEGxm0_000462,
ZINC2226,
DTXSID3023716,
ACon0_000603,
ACon1_000251,
HMS501C22,
KBio1_000380,
KBio2_000649,
KBio2_003217,
KBio2_005785,
KBio3_002156,
NINDS_000380,
HMS1570M19,
HMS1921I05,
HMS2092A12,
HMS2097M19,
HMS2879M06,
HMS3714M19,
Pharmakon1600-01500596,
7H-Furo[3, 2,5,9-trimethyl-,
HY-B1157,
Tox21_110541,
ANW-41902,
CCG-39937,
NSC757371,
AKOS015912601,
Tox21_110541_1,
Trioxsalen, >=98% (HPLC), powder,
ACM3902714,
CS-4760,
DB04571,
KS-5184,
MCULE-5301264270,
NSC-757371,
SDCCGMLS-0066609.P001,
IDI1_000380,
NCGC00016643-02,
NCGC00016643-03,
NCGC00016643-04,
NCGC00016643-05,
NCGC00016643-06,
NCGC00016643-09,
NCGC00016643-10,
NCGC00094804-01,
NCGC00094804-02,
NCGC00178384-01,
NCGC00178384-02,
NCGC00178384-03,
CC-35440,
LS-70743,
NCI60_038883,
SMR000538905,
ST083486,
ZB000511,
SBI-0051547.P002,
AB2000428,
TR-015676,
FT-0603651,
W0082,
4,7,9-trimethylfurano[3,2-g]chromen-2-one,
A-8462,
BENZOFURANACRYLIC ACID,2,7-TRIMETHYL-,,
C09314,
D01034,
EN300-122631,
J10195,
4,7,9-trimethyl-2H-furo[3,2-g]chromen-2-one,
AB00052119_09,
2,5,9-trimethyl-7-furo[3,2-g][1]benzopyranone,
902T714,
A824380,
C-13067,
Trimethylpsoralen;Trioxysalen;Trisoralen;Trisoralen,
2,5,9-Trimethyl-7H-furo[3,2-g]chromen-7-one #,
SR-01000812969-2,
SR-01000812969-5,
SR-01000812969-6,
SR-01000812969-7,
2,9-Trimethyl-7H-furo[3,2-g][1]benzopyran-7-one,
BRD-K54790157-001-06-4,
BRD-K54790157-001-10-6,
I14-48205,
Z1551429738,
5-Benzofuranacrylic acid,2,7-trimethyl-, .delta.-lactone,
Trioxsalen, United States Pharmacopeia (USP) Reference Standard,
5-Benzofuranacrylic acid, 6-hydroxy-.beta.,2,7-trimethyl-, .delta.-lactone,
6-hydroxy-beta,2,7-trimethyl-5-benzofuranacrylic acid, delta-lactone,
Trioxisalenum,
D0FA2O,
C14H12O3,
CID5585,
C14-H12-O3,
CS-O-02466,
T2267,
D014307,
2,5,9-Trimethyl-7H-furo(3,2-g)benzopyran-7-one,
2,5,9-Trimethyl-7H-furo[3,2-g][1]benzopyran-7-one,
TMP,
6-hydroxy-beta,2,7-trimethyl-5-benzofuranacrylic acid delta-lactone,
|
| Complexity | 374 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 228.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 228.247g/mol |
| Monoisotopic Mass | 228.079g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 39.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
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