ITCMDBv1
IngredientID 4747

3-nonanone

C9H18O

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4747
Core Entity Id
8469
Source Entity Count
1
Preferred Name
3-nonanone
Name En
Pubchem Id
61235
Smiles Canonical
CCCCCCC(=O)CC
Molecular Formula
C9H18O
Molecular Weight
142.2420
Inchikey
IYTXKIXETAELAV-UHFFFAOYSA-N
Inchi
InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3
Isomeric Smiles
CCCCCCC(=O)CC
Cas Id
925-78-0
Ob Score
22.8907
Mol Logp
2.9359
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
6
Drug Likeness
0.5210
Polar Surface Area
17.0700
Molecular Volume
142.6800
Alogp
3.0540

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3-Nonanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-NONANONE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Nonanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-nonanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-nonanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-nonanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
00C380UHNL
Role
alias
Source
itcmdb_public
Preferred
No
Name
00C380UHNL
Role
alias
Source
HERB_v2
Preferred
No
Name
259519_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3-Nonanone (natural)
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Nonanone (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
3-Nonanone (natural)
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-nonanone
Role
alias
Source
TCMBank
Preferred
No
Name
925-78-0
Role
alias
Source
HERB_v2
Preferred
No
Name
925-78-0
Role
alias
Source
TCMBank
Preferred
No
Name
925-78-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-36117
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 213-125-2
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl hexyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl hexyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl hexyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl n-hexyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl n-hexyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3440
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3440
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3440
Role
alias
Source
itcmdb_public
Preferred
No
Name
FR-0237
Role
alias
Source
TCMBank
Preferred
No
Name
SBB007744
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-00C380UHNL
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-00C380UHNL
Role
alias
Source
itcmdb_public
Preferred
No
Name
W344001_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01850920
Role
alias
Source
TCMBank
Preferred
No
Name
n-Hexyl ethyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hexyl ethyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
n-Hexyl ethyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
nonan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
nonan-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
nonan-3-one
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

00C380UHNL259519_ALDRICH3-Nonanone (natural)925-78-0AI3-36117EINECS 213-125-2Ethyl hexyl ketoneEthyl n-hexyl ketoneFEMA No. 3440FR-0237SBB007744UNII-00C380UHNLW344001_ALDRICHZINC01850920n-Hexyl ethyl ketonenonan-3-one

Cross References

Trusted external identifiers retained for this final record.

Cas
925-78-0
Herb
HBIN008982
Npass
NPC48190
Tcmid
15679
Tcmsp
MOL005730
Sym Map
SMIT07449
Pub Chem
61235
Tcmbank
TCMBANKIN040160
Etcm Ingredient
3-nonanone
Itcmdb Generated
ITX-INGREDIENT-6DB3525DDAAE

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.64643
Jx
2.9202
Jy
2.97533
Bic
0.79665
Cic
0.67548
Phi
6.56142
Sic
0.79665
Log D
3.054
Sc 0
10
Sc 1
9
Sc 2
9
Type
Other ingredients
Alog P
3.054
Chi 0
7.81999
Chi 1
4.80806
Chi 2
3.36275
In Ch I
InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3
Mol Wt
142.242
Pmi X
8.47691
Cas Id
925-78-0
Energy
0.25
Sc 3 C
1
Sc 3 P
8
Smiles
CCCCCCC(=O)CC
Zagreb
36
37 Flag
37
Chi 3 C
0.28867
Chi 3 P
2.2474
Chi V 0
7.15088
Chi V 1
4.32544
Chi V 2
2.70288
C Count
9
Kappa 1
10
Kappa 2
7.11111
Kappa 3
7
Mol Log P
2.935900000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
43.852
Chi 3 Ch
0
Dipole X
-2.26255
Dipole Y
0.65348
Dipole Z
0.00013
Iac Mean
1.10778
In Ch Ikey
IYTXKIXETAELAV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
22.8907488322.89074922.891
Suppress
0
Admet Bbb
0.516
Chi V 3 C
0.10206
Chi V 3 P
1.7035
Es Sum D O
10.774
Es Sum T N
0
E Adj Equ
61.9006
E Adj Mag
75.0586
Hba Count
1
Hbd Count
0
Iac Total
31.018
Jurs Rasa
0.90414
Jurs Rncg
0.47382
Jurs Rncs
15.4337
Jurs Rpcg
0.93441
Jurs Rpcs
6.31917
Jurs Rpsa
0.09585
Jurs Sasa
339.794
Jurs Tasa
307.221
Jurs Tpsa
32.5724
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
48.599
Shadow Xz
37.9558
Shadow Yz
13.0341
Shadow Nu
3.92751
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2007_3d_all/15688.mol2
Reference
1521, 2697
Chi V 3 Ch
0
Dipole Mag
2.35502
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
9.67
Kappa 2 Am
6.78534
Kappa 3 Am
6.67
Num Hdonors
0
Num Chains
2
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
0
Es Sum Dss C
0.413
Es Sum S Ch3
4.114
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-199.226
Jurs Dpsa 3
24.6607
Jurs Fnsa 1
0.79315
Jurs Fnsa 2
-0.50167
Jurs Fnsa 3
-0.06911
Jurs Fpsa 1
0.20684
Jurs Fpsa 2
0.02925
Jurs Fpsa 3
0.00346
Jurs Pnsa 1
269.51
Jurs Pnsa 2
-170.463
Jurs Pnsa 3
-23.4823
Jurs Ppsa 1
70.2841
Jurs Ppsa 3
1.17839
Jurs Wnsa 1
91.5777
Jurs Wnsa 2
-57.9223
Jurs Wnsa 3
-7.97915
Jurs Wpsa 1
23.8821
Jurs Wpsa 3
0.40041
Num Pi Bonds
0
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
6.363
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
3.054
Admet Ext Ppb
-1.74546
Drug Likeness
0.521
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
0
Es Count Dss C
1
Es Count S Ch3
2
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
18
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
3.04766
Shadow Xyfrac
0.69541
Shadow Xzfrac
0.83582
Shadow Yzfrac
0.73251
Strain Energy
1.11
Es Count Ss Ch2
6
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
142.136
Molecular Sasa
362.077
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3549
Shadow Ylength
5.23291
Shadow Zlength
3.40035
Admet Bbb Level
1
Isomeric Smiles
CCCCCCC(=O)CC
Molecular Savol
309.116
Molecule Weight
142.27
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.708183
Admet Solubility
-2.737
Canonical Smiles
CCCCCCC(=O)CC
Herb Alias Names
nonan-3-one925-78-0Ethyl hexyl ketoneEthyl n-hexyl ketonen-Hexyl ethyl ketone3-Nonanone (natural)FEMA No. 3440UNII-00C380UHNL00C380UHNL
Minimized Energy
-0.86
Molecular Weight
142.140
Molecular Volume
142.68
Molecular Weight
142.24
Num Macro Chains
0
Molecular Formula
C9H18O
Molecular Formula
C9H18O
Molecular Formula
C9H18O
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.789
Admet Ext Hepatotoxic
-8.69016
Admet Unknown Alog P98
0
Molecular Surface Area
190.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.12
Admet Ext Ppb Applicability#Md
8.28649
Fda Maximum Daily Dose (Fdamdd)
0.027
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.89752
Admet Ext Ppb Applicability#Mdpvalue
0.999921
Molecular Fractional Polar Surface Area
0.089
Admet Ext Hepatotoxic Applicability#Md
8.6157
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.135374
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.650582
Quantitative Estimate Of Drug Likeness（Qed）
0.521