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| CAS Number | 55079-83-9 |
| Catalog Number | AG00390E(AGN-PC-0SIOZL) |
| Chemical Name | Acitretin |
| EC Number | 259-474-4 |
| IUPAC Name | (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid |
| InChI | InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+ |
| InChI Key | IHUNBGSDBOWDMA-AQFIFDHZSA-N |
| MDL Number | MFCD00866632 |
| Molecular Formula | C21H26O3 |
| Molecular Weight | 326.4293 |
| SMILES | COC1=C(C(=C(C(=C1)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C)C)C |
| UNII | LCH760E9T7 |
| Synonyms | 13-cis-Acitretin,
Acitretin,
Acitretin, (Z,E,E,E)-Isomer,
Etretin,
Isoacitretin,
Isoetretin,
Neotigason,
Ro 10-1670,
Ro 101670,
Ro 13-7652,
Ro 137652,
Ro-10-1670,
Ro-13-7652,
Ro101670,
Ro137652,
Soriatane,
Acitretin,
55079-83-9,
Etretin,
Soriatane,
Neotigason,
Acitretine,
all-trans-Acitretin,
Retinoid etretin,
Acitretina,
Acitretinum,
TMMP,
Ro 10-1670,
Acitretine [French],
Acitretinum [Latin],
Acitretina [Spanish],
(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid,
Ro 10-1670/000,
UNII-LCH760E9T7,
CCRIS 5534,
Ro-10-1670,
CHEBI:50173,
HSDB 7187,
(all-E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid,
all-trans-3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonatetraenoic acid,
EINECS 259-474-4,
2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (all-E)-,
Ro-101670000,
LCH760E9T7,
Isoetretin,
IHUNBGSDBOWDMA-AQFIFDHZSA-N,
Ro 13-7652,
NCGC00163127-02,
2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-, (all-E)-,
Soriatane CK,
Soriatane (TN),
(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid,
Acitretin [USAN:INN:BAN],
9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid,
54757-46-9,
CHEBI:50172,
Ro-13-7652,
Acitretin/,
U0279,
all-trans-Etretin,
Acitretin [USAN:USP:INN:BAN],
Acitretin,(S),
69427-46-9,
Acitretin (USP/INN),
AC1NR4LJ,
Spectrum5_002065,
DSSTox_CID_2553,
Ro-10-1670/000,
AC1Q5T6I,
SCHEMBL3759,
CHEMBL1131,
DSSTox_RID_76624,
DSSTox_GSID_22553,
MLS001076667,
BIDD:GT0617,
GTPL7598,
DTXSID6022553,
BCPP000437,
HMS2234L17,
HMS3259J12,
HMS3714E17,
Acitretin, >=98.0% (HPLC),
HY-B0107,
ZINC3798734,
Tox21_112012,
ABP000589,
BDBM50088429,
MFCD00866632,
s1368,
AKOS015889991,
AB07538,
AC-4702,
AN-6715,
BCP9000229,
CCG-220668,
CS-1855,
DB00459,
KS-5246,
NC00723,
RP17661,
2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-,
NCGC00163127-01,
NCGC00163127-03,
(2E,4E,6E,8E)-3,7-dimethyl-9-[2,3,6-trimethyl-4-(methyloxy)phenyl]nona-2,4,6,8-tetraenoic acid,
(2E,4E,6E,8E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid,
AS-12644,
BC209054,
CPD000499573,
LS-96920,
SAM002589973,
SC-17293,
SMR000499573,
AB0007949,
AB2000068,
CAS-55079-83-9,
FT-0082892,
SW199134-2,
D02754,
AB00698376-08,
AB00698376_09,
079A839,
A830475,
SR-01000763200,
SR-01000763200-3,
BRD-K90699611-001-01-4,
Acitretin, British Pharmacopoeia (BP) Reference Standard,
Acitretin, European Pharmacopoeia (EP) Reference Standard,
Acitretin, United States Pharmacopeia (USP) Reference Standard,
Acitretin, Pharmaceutical Secondary Standard; Certified Reference Material,
2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (2E,4E,6E,8E)-,
Isoacitretin,
13-cis-Acitretin,
acitretinoin,
Tigason,
Retinoid analogues,
13-cis-Etretin,
Soriatane, Acitretin,
Acitretin (USAN/INN),
D05QDC,
UNII-BK59Y5A02O,
Acitretin [USAN:BAN:INN],
Acitretin, (Z,E,E,E)-Isomer,
C21H26O3,
DRG-0218,
Ro101670,
Ro137652,
ACN-038108,
C21-H26-O3,
CID5284513,
CS-O-00892,
Ro 101670,
Ro 137652,
A2415,
A3097,
A10035,
D017255,
9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid,
2,4,6,8-Noneatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (Z,E,E,E)-,
|
| Complexity | 539 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 4 |
| Exact Mass | 326.188g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 326.436g/mol |
| Monoisotopic Mass | 326.188g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.1 |
| Symbol: | |
| Hazard Class | 9 |
| Hazard statements | H302-H315-H319-H335 |
| Packing Group | Ⅲ |
| Precautionary statements | P261-P305+P351+P338 |
| UN Code | UN 3077 |
| Chemical Name: | Batch Number: | |
| Chemical Structure: | CAS Registry No: | |
| Product ID: | ||
| Manufacture Date: | ||
| Storage Temperature: | ||
| Formula: | ||
| Molecular Weight: | ||
| Quantity: |
| Test: | Result: |

