Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 5Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25896
- Core Entity Id
- 31976
- Source Entity Count
- 1
- Preferred Name
- Mesityloxid
- Name En
- Pubchem Id
- 12367164
- Smiles Canonical
- CC(=O)C=C(C)C
- Molecular Formula
- C6H10O
- Molecular Weight
- 98.1450
- Inchikey
- SHOJXDKTYKFBRD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3
- Isomeric Smiles
- CC(=CC(=O)C)C
- Cas Id
- 141-79-7
- Ob Score
- 50.9319
- Mol Logp
- 1.5416
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4550
- Polar Surface Area
- 17.0700
- Molecular Volume
- 96.7200
- Alogp
- 1.4420
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mesityl Oxide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Mesityl Oxide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mesityl oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mesityl oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mesityloxid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mesityloxid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mesityloxid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mesityloxid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
mesityl oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鸭耳芹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
(CH3)2C=CHC(=O)CH3
Role
alias
Source
TCMBank
Preferred
No
Name
1-Methylpent-2-en-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
141-79-7
Role
alias
Source
TCMBank
Preferred
No
Name
141-79-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
141-79-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-Dimethylvinyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-2-penten-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-2-pentenone-4
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-4-oxo-2-pentene
Role
alias
Source
TCMBank
Preferred
No
Name
2-methylpent-2-en-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
281832_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3-Isohexen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-PENTEN,2-ONE,4-METHYL MESITYLOXIDE
Role
alias
Source
TCMBank
Preferred
No
Name
3-Penten-2-one, 4-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
3-Penten-2-one, 4-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Penten-2-one, 4-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-01-00-03471 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methyl-3-penten-2-on
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methyl-3-penten-2-on [Dutch, German]
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methyl-3-penten-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methyl-3-penten-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methyl-3-penten-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methyl-3-penten-2-one (mesityl oxide)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methyl-3-penten-2-one, 90%
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methyl-3-penten-2-one, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methyl-3-penten-2-one, analytical reference material
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methyl-3-pentene-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methylpent-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylpent-3-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methylpent-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Metil-3-penten-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Metil-3-penten-2-one [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
63940_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
7471AF
Role
alias
Source
TCMBank
Preferred
No
Name
77LAC84669
Role
alias
Source
TCMBank
Preferred
No
Name
A807813
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1RU7
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q1JB3
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1BOEP
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-07702
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000118892
Role
alias
Source
TCMBank
Preferred
No
Name
AN-43889
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-41508
Role
alias
Source
TCMBank
Preferred
No
Name
Acetone, isopropylidene-
Role
alias
Source
TCMBank
Preferred
No
Name
BBL027732
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-2260
Role
alias
Source
TCMBank
Preferred
No
Name
BG00599844
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1361550
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-141-79-7
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:89993
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3185916
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-07569
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-32144
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3J4711
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 547
Role
alias
Source
TCMBank
Preferred
No
Name
Certified Reference Material
Role
alias
Source
TCMBank
Preferred
No
Name
Cilastatin Impurity D (Mesityl Oxide)
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_9170
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_29170
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_78697
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID1029170
Role
alias
Source
TCMBank
Preferred
No
Name
EC 205-502-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 205-502-5
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 052401
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 3368
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3368
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA Number 3368
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0628235
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 1195
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
Isobutenyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Isobutenyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobutenyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopropylideneacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopropylideneacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopropylideneacetone
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp002461
Role
alias
Source
TCMBank
Preferred
No
Name
KB-78313
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000WGV
Role
alias
Source
TCMBank
Preferred
No
Name
KSC494O1D
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA12000030
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2950
Role
alias
Source
TCMBank
Preferred
No
Name
M0069
Role
alias
Source
TCMBank
Preferred
No
Name
M1340
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-4922478422
Role
alias
Source
TCMBank
Preferred
No
Name
MESITYL OXIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
MESITYL OXIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00008900
Role
alias
Source
TCMBank
Preferred
No
Name
Mesityl Oxide, Pharmaceutical Secondary Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Mesityl oxide
Role
alias
Source
TCMBank
Preferred
No
Name
Mesityl oxide [UN1229] [Flammable liquid]
Role
alias
Source
TCMBank
Preferred
No
Name
Mesityl oxide, 90%, remainder 4-methyl-4-penten-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
Mesityl oxide, European Pharmacopoeia (EP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Mesityl oxide, mixture of alpha- and beta-isomers
Role
alias
Source
TCMBank
Preferred
No
Name
Mesityl oxide, suitable for neutral marker for measuring electroosmotic flow (EOF), ~98%
Role
alias
Source
TCMBank
Preferred
No
Name
Mesityl oxide, technical grade, 90%
Role
alias
Source
TCMBank
Preferred
No
Name
Mesityl oxide, technical, 90%, remainder 4-methyl-4-penten-2-one 100ml
Role
alias
Source
TCMBank
Preferred
No
Name
Mesityloxid
Role
alias
Source
HERB_v2
Preferred
No
Name
Mesityloxid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mesityloxid
Role
alias
Source
TCMBank
Preferred
No
Name
Mesityloxid [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Mesityloxyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mesityloxyde
Role
alias
Source
TCMBank
Preferred
No
Name
Mesityloxyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Mesityloxyde [Dutch]
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 2,2-dimethylvinyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 2-methyl-1-propenyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl isobutenyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl isobutenyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl isobutenyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-000-872-030
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00249161-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00257514-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00259629-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC38717
Role
alias
Source
TCMBank
Preferred
No
Name
Ossido di mesitile
Role
alias
Source
TCMBank
Preferred
No
Name
Ossido di mesitile [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
Oxyde de mesityle
Role
alias
Source
TCMBank
Preferred
No
Name
Oxyde de mesityle [French]
Role
alias
Source
TCMBank
Preferred
No
Name
Q-201356
Role
alias
Source
TCMBank
Preferred
No
Name
RP18648
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-005373
Role
alias
Source
TCMBank
Preferred
No
Name
S14-1428
Role
alias
Source
TCMBank
Preferred
No
Name
SBB040870
Role
alias
Source
TCMBank
Preferred
No
Name
SC-47106
Role
alias
Source
TCMBank
Preferred
No
Name
SHOJXDKTYKFBRD-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ST5214461
Role
alias
Source
TCMBank
Preferred
No
Name
STL146350
Role
alias
Source
TCMBank
Preferred
No
Name
TR-005373
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0020647
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_202080
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_303606
Role
alias
Source
TCMBank
Preferred
No
Name
UN1229
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-77LAC84669
Role
alias
Source
TCMBank
Preferred
No
Name
W336807_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 1Y1 & U1V1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01670856
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC100019800
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Mesityl Oxide鸭耳芹(CH3)2C=CHC(=O)CH31-Methylpent-2-en-4-one141-79-72,2-Dimethylvinyl methyl ketone2-Methyl-2-penten-4-one2-Methyl-2-pentenone-42-Methyl-4-oxo-2-pentene2-methylpent-2-en-4-one281832_ALDRICH3-Isohexen-2-one3-PENTEN,2-ONE,4-METHYL MESITYLOXIDE3-Penten-2-one, 4-methyl-4-01-00-03471 (Beilstein Handbook Reference)4-Methyl-3-penten-2-on4-Methyl-3-penten-2-on [Dutch, German]4-Methyl-3-penten-2-one4-Methyl-3-penten-2-one (mesityl oxide)4-Methyl-3-penten-2-one, 90%4-Methyl-3-penten-2-one, 9CI4-Methyl-3-penten-2-one, analytical reference material4-Methyl-3-pentene-2-one4-Methylpent-3-en-2-one4-Metil-3-penten-2-one4-Metil-3-penten-2-one [Italian]63940_FLUKA7471AF77LAC84669A807813AC1L1RU7AC1Q1JB3ACMC-1BOEPAI3-07702AKOS000118892AN-43889ANW-41508Acetone, isopropylidene-BBL027732BB_NC-2260BG00599844BRN 1361550CAS-141-79-7CHEBI:89993CHEMBL3185916CJ-07569CJ-32144CTK3J4711Caswell No. 547Certified Reference MaterialCilastatin Impurity D (Mesityl Oxide)DSSTox_CID_9170DSSTox_GSID_29170DSSTox_RID_78697DTXSID1029170EC 205-502-5EINECS 205-502-5EPA Pesticide Chemical Code 052401FEMA 3368FEMA No. 3368FEMA Number 3368FT-0628235HSDB 1195InChI=1/C6H10O/c1-5(2)4-6(3)7/h4H,1-3HIsobutenyl methyl ketoneIsopropylideneacetoneJsp002461KB-78313KS-00000WGVKSC494O1DLMFA12000030LS-2950M0069M1340MCULE-4922478422MFCD00008900Mesityl Oxide, Pharmaceutical Secondary StandardMesityl oxide [UN1229] [Flammable liquid]Mesityl oxide, 90%, remainder 4-methyl-4-penten-2-oneMesityl oxide, European Pharmacopoeia (EP) Reference StandardMesityl oxide, mixture of alpha- and beta-isomersMesityl oxide, suitable for neutral marker for measuring electroosmotic flow (EOF), ~98%Mesityl oxide, technical grade, 90%Mesityl oxide, technical, 90%, remainder 4-methyl-4-penten-2-one 100mlMesityloxid [German]MesityloxydeMesityloxyde [Dutch]Methyl 2,2-dimethylvinyl ketoneMethyl 2-methyl-1-propenyl ketoneMethyl isobutenyl ketoneMolPort-000-872-030NCGC00249161-01NCGC00257514-01NCGC00259629-01NSC38717Ossido di mesitileOssido di mesitile [Italian]Oxyde de mesityleOxyde de mesityle [French]Q-201356RP18648RTR-005373S14-1428SBB040870SC-47106SHOJXDKTYKFBRD-UHFFFAOYSA-NST5214461STL146350TR-005373TRA0020647Tox21_202080Tox21_303606UN1229UNII-77LAC84669W336807_ALDRICHWLN: 1Y1 & U1V1ZINC01670856ZINC100019800
Cross References
Trusted external identifiers retained for this final record.
Cas
141-79-7
Herb
HBIN009449HBIN010671HBIN034787HBIN034788
Npass
NPC266979
Tcmid
137932435240418
Tcmsp
MOL011001
Sym Map
SMIT02105SMIT11960SMIT16471
Tcm Id
7788
Pub Chem
123671648858
Tcmbank
TCMBANKIN020665TCMBANKIN056502TCMBANKIN058729
Itcmdb Generated
ITX-INGREDIENT-ECF15C146655
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.12808
Jx
3.60723
Jy
3.7027
Bic
0.70936
Cic
0.67926
Phi
2.34486
Sic
0.75803
Log D
1.442
Sc 0
7
Sc 1
6
Sc 2
7
Type
Other ingredients
Alog P
1.442
Chi 0
5.8618
Chi 1
3.12589
Chi 2
3.02339
In Ch I
InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3
Mol Wt
98.145
Pmi X
12.7549
Cas Id
141-79-7
Energy
2.97
Sc 3 C
2
Sc 3 P
4
Smiles
C([H])([H])([H])\C(\C([H])([H])[H])=C([H])\C(C([H])([H])[H])=OCC(=CC(=O)C)CCC1=CC(=C(C(=C1)C)OC2=C(C=C(C=C2C)C)C)C
Zagreb
26
Chi 3 C
0.81649
Chi 3 P
0.9428
Chi V 0
4.98559
Chi V 1
2.28147
Chi V 2
1.83233
Kappa 1
7
Kappa 2
3.06122
Kappa 3
6
Mol Log P
1.5416
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
30.873
Chi 3 Ch
0
Dipole X
-0.20624
Dipole Y
1.34134
Dipole Z
0.00013
Iac Mean
1.22104
In Ch Ikey
SHOJXDKTYKFBRD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
50.93191450.9319143450.932
Suppress
0
Tcm Name
鸭耳芹
Admet Bbb
0.018
Chi V 3 C
0.40652
Chi V 3 P
0.49193
Es Sum D O
10.177
Es Sum T N
0
E Adj Equ
34.7068
E Adj Mag
53.303
Hba Count
1
Hbd Count
0
Iac Total
20.7578
Jurs Rasa
0.86187
Jurs Rncg
0.61771
Jurs Rncs
21.9737
Jurs Rpcg
1
Jurs Rpcs
7.48731
Jurs Rpsa
0.13812
Jurs Sasa
257.535
Jurs Tasa
221.963
Jurs Tpsa
35.5725
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
33.6791
Shadow Xz
22.9029
Shadow Yz
16.1589
Shadow Nu
2.46297
Tcm Name2
YA ER QIN
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/5326.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.35711
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.40999
Kappa 2 Am
2.56069
Kappa 3 Am
5.40999
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.611
Es Sum Dss C
1.187
Es Sum S Ch3
5.356
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-242.56
Jurs Dpsa 3
17.7663
Jurs Fnsa 1
0.97092
Jurs Fnsa 2
-0.46392
Jurs Fnsa 3
-0.06457
Jurs Fpsa 1
0.02907
Jurs Fpsa 2
0.00442
Jurs Fpsa 3
0.00442
Jurs Pnsa 1
250.048
Jurs Pnsa 2
-119.474
Jurs Pnsa 3
-16.6278
Jurs Ppsa 1
7.48731
Jurs Ppsa 3
1.13853
Jurs Wnsa 1
64.3961
Jurs Wnsa 2
-30.7688
Jurs Wnsa 3
-4.28225
Jurs Wpsa 1
1.92824
Jurs Wpsa 3
0.29321
Num Pi Bonds
0
Tcm Name En
Japanese Cryptotaenia
Admet Psa 2 D
17.3
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
1.442
Admet Ext Ppb
-2.39419
Drug Likeness
0.455
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
1.81598
Shadow Xyfrac
0.65514
Shadow Xzfrac
0.80423
Shadow Yzfrac
0.77419
Strain Energy
1.14
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
98.0732
Molecular Sasa
273.741
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.37499
Shadow Ylength
6.13815
Shadow Zlength
3.40035
Admet Bbb Level
1
Isomeric Smiles
CC(=CC(=O)C)C
Molecular Savol
237.817
Molecule Weight
98.16
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.96573
Admet Solubility
-1.632
Canonical Smiles
CC(=CC(=O)C)C
Herb Alias Names
MESITYL OXIDE141-79-74-Methylpent-3-en-2-one4-Methyl-3-penten-2-one3-Penten-2-one, 4-methyl-Methyl isobutenyl ketoneIsopropylideneacetoneIsobutenyl methyl ketoneMesityloxyde
Minimized Energy
1.83
Molecular Volume
96.72
Molecular Weight
254.4 g/mol98.1498.143
Num Macro Chains
0
Molecular Formula
C18H22OC6H10O
Molecular Formula
C6H10O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.135
Admet Ext Hepatotoxic
-3.78224
Admet Unknown Alog P98
0
Molecular Surface Area
138.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.158
Admet Ext Ppb Applicability#Md
8.80376
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.2285
Admet Ext Ppb Applicability#Mdpvalue
0.998681
Molecular Fractional Polar Surface Area
0.123
Admet Ext Hepatotoxic Applicability#Md
8.91272
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.082922
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.501325