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Herb: 8Ingredient: 1Target: 3Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21462
- Core Entity Id
- 27041
- Source Entity Count
- 1
- Preferred Name
- Hexyl acetate
- Name En
- Pubchem Id
- 8908
- Smiles Canonical
- CCCCCCOC(=O)C
- Molecular Formula
- C8H16O2
- Molecular Weight
- 144.2140
- Inchikey
- AOGQPLXWSUTHQB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
- Isomeric Smiles
- CCCCCCOC(=O)C
- Cas Id
- 88230-35-7
- Ob Score
- 13.2788
- Mol Logp
- 2.1298
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4360
- Polar Surface Area
- 26.3000
- Molecular Volume
- 137.1900
- Alogp
- 2.2620
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hexyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hexyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hexyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hexyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hexyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Hexyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
1-Hexyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hexyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
108154_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
142-92-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
142-92-7
Role
alias
Source
TCMBank
Preferred
No
Name
142-92-7
Role
alias
Source
HERB_v2
Preferred
No
Name
25539_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
4-02-00-00159 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
45900_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
461245_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
88230-35-7
Role
alias
Source
TCMBank
Preferred
No
Name
ACETIC ACID, HEXYL ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-28569
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic Acid Hexyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid, hexyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, hexyl esters mixture
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1747138
Role
alias
Source
TCMBank
Preferred
No
Name
C8634_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Capryl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 205-572-7
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2565
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 5641
Role
alias
Source
TCMBank
Preferred
No
Name
Hexanol, acetate, branched and linear
Role
alias
Source
TCMBank
Preferred
No
Name
Hexyl acetate (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Hexyl alcohol, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexyl alcohol, acetate
Role
alias
Source
TCMBank
Preferred
No
Name
Hexyl alcohol, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexyl ethanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexyl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Hexyl ethanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexylester kyseliny octove [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 7323
Role
alias
Source
TCMBank
Preferred
No
Name
W256501_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W256528_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 6OV1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01683479
Role
alias
Source
TCMBank
Preferred
No
Name
hexyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
l-Hexyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Hexyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
l-Hexyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Hexyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hexyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
n-Hexyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Hexyl ethanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hexyl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
n-Hexyl ethanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum;Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Hexyl acetate108154_ALDRICH142-92-725539_FLUKA4-02-00-00159 (Beilstein Handbook Reference)45900_FLUKA461245_ALDRICH88230-35-7ACETIC ACID, HEXYL ESTERAI3-28569Acetic Acid Hexyl EsterAcetic acid, hexyl esters mixtureBRN 1747138C8634_SIGMACapryl acetateEINECS 205-572-7FEMA No. 2565HSDB 5641Hexanol, acetate, branched and linearHexyl acetate (natural)Hexyl alcohol, acetateHexyl ethanoateHexylester kyseliny octove [Czech]NSC 7323W256501_ALDRICHW256528_ALDRICHWLN: 6OV1ZINC01683479l-Hexyl acetaten-Hexyl acetaten-Hexyl ethanoate花椒Zanthoxylum bungeanum;Zanthoxylum schinifoliumPricklyash peel17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
88230-35-7
Herb
HBIN029343
Npass
NPC40965
Tcmid
26842
Tcmsp
MOL010127
Sym Map
SMIT11197
Pub Chem
8908
Tcmbank
TCMBANKIN000481TCMBANKIN050550
Etcm Ingredient
Hexyl acetate
Itcmdb Generated
ITX-INGREDIENT-64C71ABF5260ITX-INGREDIENT-4630AEE84638
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52192
Jx
2.71871
Jy
2.87768
Bic
0.75917
Cic
0.79999
Phi
6.49627
Sic
0.75917
Log D
2.262
Sc 0
10
Sc 1
9
Sc 2
9
Type
Other ingredients
Alog P
2.262
Chi 0
7.81999
Chi 1
4.77005
Chi 2
3.59673
In Ch I
InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
Mol Wt
144.214
Pmi X
8.7006
Cas Id
88230-35-7
Energy
1.31
Sc 3 C
1
Sc 3 P
7
Smiles
CCCCCCOC(=O)C
Zagreb
36
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
1.88502
Chi V 0
6.85203
Chi V 1
3.90403
Chi V 2
2.4007
C Count
8
Kappa 1
10
Kappa 2
7.11111
Kappa 3
9.14285
Mol Log P
2.1298
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
40.488
Chi 3 Ch
0
Dipole X
4.91155
Dipole Y
0.00156
Dipole Z
-0.00034
Iac Mean
1.2389
In Ch Ikey
AOGQPLXWSUTHQB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
13.2788357813.27883613.279
Suppress
0
Tcm Name
花椒
Admet Bbb
0.13
Chi V 3 C
0.08333
Chi V 3 P
1.30321
Es Sum D O
10.254
Es Sum T N
0
E Adj Equ
61.9006
E Adj Mag
75.0586
Hba Count
2
Hbd Count
0
Iac Total
32.2114
Jurs Rasa
0.79757
Jurs Rncg
0.37724
Jurs Rncs
6.79055
Jurs Rpcg
0.76668
Jurs Rpcs
7.2218
Jurs Rpsa
0.20242
Jurs Sasa
339.771
Jurs Tasa
270.992
Jurs Tpsa
68.7785
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
47.1992
Shadow Xz
37.8087
Shadow Yz
12.9593
Shadow Nu
3.92056
Tcm Name2
Zanthoxylum bungeanum;Zanthoxylum schinifolium
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/hexyl acetate.mol2
Chi V 3 Ch
0
Dipole Mag
4.91155
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
4.749
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.63
Kappa 2 Am
6.74587
Kappa 3 Am
8.78082
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
-0.17
Es Sum S Ch3
3.602
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-142.686
Jurs Dpsa 3
31.7506
Jurs Fnsa 1
0.70997
Jurs Fnsa 2
-0.59513
Jurs Fnsa 3
-0.07835
Jurs Fpsa 1
0.29002
Jurs Fpsa 2
0.09746
Jurs Fpsa 3
0.0151
Jurs Pnsa 1
241.228
Jurs Pnsa 2
-202.206
Jurs Pnsa 3
-26.6191
Jurs Ppsa 1
98.5427
Jurs Ppsa 3
5.13148
Jurs Wnsa 1
81.9623
Jurs Wnsa 2
-68.7036
Jurs Wnsa 3
-9.0444
Jurs Wpsa 1
33.4819
Jurs Wpsa 3
1.74352
Num Pi Bonds
0
Tcm Name En
Pricklyash peel
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.23
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
2
Num H Donors
0
Admet Alog P98
2.262
Admet Ext Ppb
-3.72147
Drug Likeness
0.436
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
2
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
3.39938
Shadow Xyfrac
0.68048
Shadow Xzfrac
0.83416
Shadow Yzfrac
0.73251
Strain Energy
2.02
Es Count Ss Ch2
5
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
144.115
Molecular Sasa
353.987
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3304
Shadow Ylength
5.2032
Shadow Zlength
3.40013
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCCCOC(=O)C
Molecular Savol
303.51
Molecule Weight
144.24
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.6891
Admet Solubility
-2.043
Canonical Smiles
CCCCCCOC(=O)C
Herb Alias Names
142-92-7n-Hexyl acetateACETIC ACID, HEXYL ESTERHexyl ethanoate1-Hexyl acetateAcetic Acid Hexyl Estern-Hexyl ethanoateHexyl alcohol, acetatel-Hexyl acetate
Minimized Energy
-0.71
Molecular Weight
144.120
Molecular Volume
137.19
Molecular Weight
144.21 g/mol
Num Macro Chains
0
Molecular Formula
C8H16O2
Molecular Formula
C8H16O2
Molecular Formula
C8H16O2
Num Rotatable Bonds
5
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
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.256
Admet Ext Hepatotoxic
-12.3619
Admet Unknown Alog P98
0
Molecular Surface Area
186.53
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
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.139
Admet Ext Ppb Applicability#Md
9.25256
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.9409
Admet Ext Ppb Applicability#Mdpvalue
0.990782
Molecular Fractional Polar Surface Area
0.14
Admet Ext Hepatotoxic Applicability#Md
5.70376
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.024687
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999998
Quantitative Estimate Of Drug Likeness（Qed）
0.436