Musk ambrette

PubChem CID: 6753

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Compound Synonyms	MUSK AMBRETTE, 83-66-9, Amber musk, Ambrette musk, 4-tert-Butyl-2,6-dinitro-3-methoxytoluene, 4-tert-Butyl-3-methoxy-2,6-dinitrotoluene, Musk ambrette (artificial), Synthetic musk ambrette, Artificial musk ambrette, 1-(tert-butyl)-2-methoxy-4-methyl-3,5-dinitrobenzene, 1-tert-Butyl-2-methoxy-4-methyl-3,5-dinitrobenzene, 6-tert-Butyl-3-methyl-2,4-dinitroanisole, Musk ambrette (VAN), 2,6-Dinitro-3-methoxy-4-tert-butyltoluene, NSC 46122, CCRIS 2390, Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-3,5-dinitro-, 2,4-Dinitro-3-methyl-6-tert-butylanisole, EINECS 201-493-7, Anisole, 6-tert-butyl-3-methyl-2,4-dinitro-, BRN 1889437, MUSKAMBRETTE, DTXSID7025689, 4-tert-Butyl-3-methoxy-1-methyl-2,6-dinitrobenzene, AI3-02439, HSDB 7693, Anisole, 6-t-butyl-3-methyl-2,4-dinitro-, Musk ambrette, artificial, NSC-46122, NSC-59845, 1-(1,1-Dimethylethyl)-2-methoxy-4-methyl-3,5-dinitrobenzene, 55V150W8R6, 2,6-Dinitro-3-methoxy-1-methyl-4-tert-butylbenzene, 4-Methoxy-1,3-dinitro-2-methyl-5-tert-butylbenzene, MUSK AMBRETTE [IARC], 2-tert-Butyl-4,6-dinitro-5-methylanisole, DTXCID705689, CHEBI:82495, 4-06-00-03402 (Beilstein Handbook Reference), 1-(1,1-Dimethylethyl)-2-methoxy-4-methylbenzene nitrated, 6-t-Butyl-3-methyl-2,4-dinitroanisole, 6-tert-Butyl-3-methyl-2,4-dinitroanisol, FEMA NO. 2758 (GRAS DELISTED), MUSK AMBRETTE (IARC), 5-t-Butyl-1,3-dinitro-4-methoxy-2-methylbenzene, Musk ambrette paste, WLN: WNR B1 DO1 CNW EX1&1&1, Benzene,1-dimethylethyl)-2-methoxy-4-methyl-3,5-dinitro-, UNII-55V150W8R6, NCIOpen2_002280, Oprea1_084169, Oprea1_663268, SCHEMBL155056, 1-tert-butyl-2-methoxy-4-methyl-3,5-dinitro-benzene, CHEMBL1373568, 2,4Dinitro3methyl6tertbutylanisole, 6tertButyl3methyl2,4dinitroanisole, Anisole, 6tbutyl3methyl2,4dinitro, 2,6Dinitro3methoxy4tertbutyltoluene, 2-Methoxy-4-methyl-1-(2-methyl-2-propanyl)-3,5-dinitrobenzene, 4tertButyl3methoxy2,6dinitrotoluene, NSC46122, NSC59845, Tox21_201195, BBL011670, MFCD00024268, STK725127, Anisole, 6tertbutyl3methyl2,4dinitro, AKOS003093534, CAS-83-66-9, 4-t-butyl-3-methoxy-2,6-dinitrotoluene, NCGC00091130-01, NCGC00091130-03, NCGC00091130-04, NCGC00258747-01, AS-64958, 2,6Dinitro3methoxy1methyl4tertbutylbenzene, 4Methoxy1,3dinitro2methyl5tertbutylbenzene, 4tertButyl3methoxy1methyl2,6dinitrobenzene, Musk ambrette 10 microg/mL in Cyclohexane, 6-tert-butyl-3-methyl-2,4-dinitro anisole, Anisole, 6tertbutyl3methyl2,4dinitro (8CI), B1379, CS-0314530, NS00004439, 2-methoxy-3,5-dinitro-4-methyl-t-butylbenzene, C19461, E78966, 2,6-DINITRO-3-METHOXY-4-T-BUTYLTOLUENE, Benzene, 1(1,1dimethylethyl)2methoxy4methyl3,5, 1-Methyl-4-t-butyl-3-methoxy-2,6-dinitrobenzene, 1(1,1Dimethylethyl)2methoxy4methyl3,5dinitrobenzene, Anisole, 6-tert-butyl-3-methyl-2,4-dinitro-(8CI), Q26841326, 1-tert-Butyl-2-methoxy-4-methyl-3,5-dinitrobenzene #, 5-TERT-BUTYL-1,3-DINITRO-4-METHOXY-2-METHYLBENZENE, BENZENE,5-TERT.BUTYL,1,3-DINITRO,4-METHOXY,2-METHYL MUSCAMBRETTE, BENZENE,5-TERT.BUTYL,1,3-DINITRO,4-METHOXY,2-METHYL MUSCAMBRETTE
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	101.0
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCCCC1
Deep Smiles	COcc[N+]=O)[O-]))cC)ccc6CC)C)C))))[N+]=O)[O-]
Heavy Atom Count	19.0
Classyfire Class	Benzene and substituted derivatives
Scaffold Graph Node Level	C1CCCCC1
Classyfire Subclass	Toluenes
Isotope Atom Count	0.0
Molecular Complexity	355.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Uniprot Id	Q9NUW8, P16473, P00352, P15917, P03372, Q12809, P51449, P05412
Iupac Name	1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Benzenoids
Target Id	NPT50, NPT210, NPT94
Xlogp	3.6
Gsk 4 400 Rule	True
Molecular Formula	C12H16N2O5
Scaffold Graph Node Bond Level	c1ccccc1
Prediction Swissadme	1.0
Inchi Key	SUAUILGSCPYJCS-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.5
Logs	-4.958
Rotatable Bond Count	2.0
Logd	3.558
Synonyms	musk ambrette
Esol Class	Soluble
Functional Groups	cOC, c[N+](=O)[O-]
Compound Name	Musk ambrette
Prediction Hob Swissadme	1.0
Exact Mass	268.106
Formal Charge	0.0
Monoisotopic Mass	268.106
Hydrogen Bond Acceptor Count	5.0
Molecular Weight	268.27
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	0.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-3.7346520105263146
Inchi	InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3
Smiles	CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]
Nring	1.0
Defined Bond Stereocenter Count	0.0
Egan Rule	True

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79. Outgoing r'ship FOUND_IN to/from Euphorbia Longan (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Euphorbia Lunulata (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Euphorbia Maculata (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Euphorbia Maddenii (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Euphorbia Makinoi (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Euphorbia Marginata (Plant) Rel Props:Reference:
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176. Outgoing r'ship FOUND_IN to/from Strychnos Minor (Plant) Rel Props:Reference:
177. Outgoing r'ship FOUND_IN to/from Strychnos Nitida (Plant) Rel Props:Reference:
178. Outgoing r'ship FOUND_IN to/from Strychnos Panamensis (Plant) Rel Props:Reference:
179. Outgoing r'ship FOUND_IN to/from Strychnos Potatorum (Plant) Rel Props:Reference:
180. Outgoing r'ship FOUND_IN to/from Strychnos Spinosa (Plant) Rel Props:Reference:
181. Outgoing r'ship FOUND_IN to/from Strychnos Splendens (Plant) Rel Props:Reference:
182. Outgoing r'ship FOUND_IN to/from Strychnos Staudtii (Plant) Rel Props:Reference:
183. Outgoing r'ship FOUND_IN to/from Strychnos Tabascana (Plant) Rel Props:Reference:
184. Outgoing r'ship FOUND_IN to/from Strychnos Tomentosa (Plant) Rel Props:Reference:
185. Outgoing r'ship FOUND_IN to/from Strychnos Tricalysioides (Plant) Rel Props:Reference:
186. Outgoing r'ship FOUND_IN to/from Strychnos Triplinervia (Plant) Rel Props:Reference:
187. Outgoing r'ship FOUND_IN to/from Strychnos Usambarensis (Plant) Rel Props:Reference:
188. Outgoing r'ship FOUND_IN to/from Strychnos Vanprukii (Plant) Rel Props:Reference:
189. Outgoing r'ship FOUND_IN to/from Strychnos Wallichiana (Plant) Rel Props:Reference:
190. Outgoing r'ship FOUND_IN to/from Terminalia Elliptica (Plant) Rel Props:Reference:
191. Outgoing r'ship FOUND_IN to/from Uncaria Elliptica (Plant) Rel Props:Reference:
192. Outgoing r'ship FOUND_IN to/from Uvaria Acuminata (Plant) Rel Props:Reference:
193. Outgoing r'ship FOUND_IN to/from Uvaria Angolensis (Plant) Rel Props:Reference:
194. Outgoing r'ship FOUND_IN to/from Uvaria Boniana (Plant) Rel Props:Reference:
195. Outgoing r'ship FOUND_IN to/from Uvaria Calamistrata (Plant) Rel Props:Reference:
196. Outgoing r'ship FOUND_IN to/from Uvaria Chamae (Plant) Rel Props:Reference:
197. Outgoing r'ship FOUND_IN to/from Uvaria Cherrevensis (Plant) Rel Props:Reference:
198. Outgoing r'ship FOUND_IN to/from Uvaria Dulcis (Plant) Rel Props:Reference:
199. Outgoing r'ship FOUND_IN to/from Uvaria Ferruginea (Plant) Rel Props:Reference:
200. Outgoing r'ship FOUND_IN to/from Uvaria Grandiflora (Plant) Rel Props:Reference:
201. Outgoing r'ship FOUND_IN to/from Uvaria Griffithii (Plant) Rel Props:Reference:
202. Outgoing r'ship FOUND_IN to/from Uvaria Hookeri (Plant) Rel Props:Reference:
203. Outgoing r'ship FOUND_IN to/from Uvaria Kirkii (Plant) Rel Props:Reference:
204. Outgoing r'ship FOUND_IN to/from Uvaria Klaineana (Plant) Rel Props:Reference:
205. Outgoing r'ship FOUND_IN to/from Uvaria Lucida (Plant) Rel Props:Reference:
206. Outgoing r'ship FOUND_IN to/from Uvaria Macrophylla (Plant) Rel Props:Reference:
207. Outgoing r'ship FOUND_IN to/from Uvaria Microcarpa (Plant) Rel Props:Reference:
208. Outgoing r'ship FOUND_IN to/from Uvaria Mocoli (Plant) Rel Props:Reference:
209. Outgoing r'ship FOUND_IN to/from Uvaria Narum (Plant) Rel Props:Reference:
210. Outgoing r'ship FOUND_IN to/from Uvaria Rufa (Plant) Rel Props:Reference:
211. Outgoing r'ship FOUND_IN to/from Uvaria Scheffleri (Plant) Rel Props:Reference:

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Phytochemical Properties

Associated Connections 211

Plant Connections 211