ITCMDBv1
IngredientID 12219

Benzyl acetate

C9H10O2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12219
Core Entity Id
16749
Source Entity Count
1
Preferred Name
Benzyl acetate
Name En
Pubchem Id
30890
Smiles Canonical
CC(=O)OCC1=CC=CC=C1
Molecular Formula
C9H10O2
Molecular Weight
150.1770
Inchikey
QUKGYYKBILRGFE-UHFFFAOYSA-N
Inchi
InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
Isomeric Smiles
CC(=O)OCC1=CC=CC=C1
Cas Id
140-11-4
Ob Score
20.7930
Mol Logp
1.7497
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
2
Drug Likeness
0.6000
Polar Surface Area
26.3000
Molecular Volume
121.4200
Alogp
1.6040

Names

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

Name
Benzyl Ethanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Benzyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzyl Ethanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Benzyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benzyl ethanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzyl ethanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Benzyl ethanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
丁香;水仙花;腊梅花;黄花蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DING XIANG;SHUI XIAN HUA;LA MEI HUA;HUANG HUA HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Clove;Chinese Narcissus Fiower;Wintersweet Bud;Sweet Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2-Phenoxyethyl)trimethylammonium iodide
Role
alias
Source
TCMBank
Preferred
No
Name
(Acetoxymethyl)benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Acetoxymethyl)benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
140-11-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
140-11-4
Role
alias
Source
HERB_v2
Preferred
No
Name
140-11-4
Role
alias
Source
TCMBank
Preferred
No
Name
2-Phenoxy-N,N,N-trimethylethanaminium iodide
Role
alias
Source
TCMBank
Preferred
No
Name
21982-87-6
Role
alias
Source
TCMBank
Preferred
No
Name
43957_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
45850_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
50475_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1KHH
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-01996
Role
alias
Source
TCMBank
Preferred
No
Name
AMMONIUM, (2-PHENOXYETHYL)TRIMETHYL-, IODIDE
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid benzyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid benzyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid, benzyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, phenylmethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid, phenylmethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
B15805_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
BENZYL ACETATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
BENZYL ACETATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl acetate (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl acetate + glycine combination
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl ethanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl ethanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzylester kyseliny octove [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
C15513
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1423
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 081EA
Role
alias
Source
TCMBank
Preferred
No
Name
Choline phenyl ether iodide
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 205-399-7
Role
alias
Source
TCMBank
Preferred
No
Name
ETHANAMINIUM,N,N,N-TRIMETHYL-2-PHENOXY-, IODIDE (1:1)
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanaminium, 2-phenoxy-N,N,N-trimethyl-, iodide
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanaminium, 2-phenoxy-N,N,N-trimethyl-, iodide (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2135
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 2851
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H
Role
alias
Source
TCMBank
Preferred
No
Name
Iodure de phenoxyethyl-trimethylammonium
Role
alias
Source
TCMBank
Preferred
No
Name
Iodure de phenoxyethyl-trimethylammonium [French]
Role
alias
Source
TCMBank
Preferred
No
Name
LS-18848
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090779-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090779-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCI-C06508
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-9550
Role
alias
Source
TCMBank
Preferred
No
Name
NSC4550
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl ether choline iodide
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylmethyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylmethyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylmethyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylmethyl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylmethyl ethanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylmethyl ethanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
W213500_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W213519_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 1VO1R
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00157134
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid phenylmethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Acetoxytoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Acetoxytoluene
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Acetoxytoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
trimethyl(2-phenoxyethyl)azanium iodide
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Benzyl Ethanoate丁香;水仙花;腊梅花;黄花蒿DING XIANG;SHUI XIAN HUA;LA MEI HUA;HUANG HUA HAOClove;Chinese Narcissus Fiower;Wintersweet Bud;Sweet Wormwood(2-Phenoxyethyl)trimethylammonium iodide(Acetoxymethyl)benzene140-11-42-Phenoxy-N,N,N-trimethylethanaminium iodide21982-87-643957_FLUKA45850_FLUKA50475_FLUKAAC1L1KHHAI3-01996AMMONIUM, (2-PHENOXYETHYL)TRIMETHYL-, IODIDEAcetic acid benzyl esterAcetic acid, benzyl esterAcetic acid, phenylmethyl esterB15805_ALDRICHBenzyl acetate (natural)Benzyl acetate + glycine combinationBenzylester kyseliny octove [Czech]C15513CCRIS 1423Caswell No. 081EACholine phenyl ether iodideEINECS 205-399-7ETHANAMINIUM,N,N,N-TRIMETHYL-2-PHENOXY-, IODIDE (1:1)Ethanaminium, 2-phenoxy-N,N,N-trimethyl-, iodideEthanaminium, 2-phenoxy-N,N,N-trimethyl-, iodide (9CI)FEMA No. 2135HSDB 2851InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1HIodure de phenoxyethyl-trimethylammoniumIodure de phenoxyethyl-trimethylammonium [French]LS-18848NCGC00090779-01NCGC00090779-02NCI-C06508NSC-9550NSC4550Phenyl ether choline iodidePhenylmethyl acetatePhenylmethyl ethanoateW213500_ALDRICHW213519_ALDRICHWLN: 1VO1RZINC00157134acetic acid phenylmethyl esteralpha-Acetoxytoluenetrimethyl(2-phenoxyethyl)azanium iodide

Cross References

Trusted external identifiers retained for this final record.

Cas
140-11-4
Herb
HBIN017842HBIN017865
Npass
NPC182977NPC58616
Tcmid
227335255
Tcmsp
MOL003785
Sym Map
SMIT05804SMIT14449SMIT22572
Pub Chem
308908785
Tcmbank
TCMBANKIN013002TCMBANKIN038173TCMBANKIN054592
Etcm Ingredient
Benzyl acetate
Itcmdb Generated
ITX-INGREDIENT-4A693DC217A1ITX-INGREDIENT-9BBC5483F3A8ITX-INGREDIENT-E98A4F72EA75

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.66353
Jx
2.37459
Jy
2.47859
Bic
0.68175
Cic
0.79589
Phi
2.80739
Sic
0.76993
Log D
1.604
Sc 0
11
Sc 1
11
Sc 2
13
Type
Other ingredients
Alog P
1.604
Chi 0
8.10444
Chi 1
5.28769
Chi 2
4.47523
In Ch I
InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
Mol Wt
150.177
Pmi X
19.184919.2751
Cas Id
140-11-4
Energy
14.3614.38
Sc 3 C
2
Sc 3 P
13
Smiles
CC(=O)OCC1=CC=CC=C1C[N+](C)(C)CCOC1=CC=CC=C1.[I-]c1([H])c(C([H])([H])OC(C([H])([H])[H])=O)c([H])c([H])c([H])c1[H]
Zagreb
48
37 Flag
37
Chi 3 C
0.61237
Chi 3 P
2.87701
Chi V 0
6.41035
Chi V 1
3.46116
Chi V 2
2.26585
C Count
9
Kappa 1
9.0909
Kappa 2
4.79289
Kappa 3
3.78698
Mol Log P
1.7497
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
42.025
Chi 3 Ch
0
Dipole X
1.019684.25064
Dipole Y
-1.28827-4.29654
Dipole Z
-6e-050.0002
Iac Mean
1.35666
In Ch Ikey
QUKGYYKBILRGFE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
20.79320.79313620.79313628
Suppress
01
Tcm Name
丁香;水仙花;腊梅花;黄花蒿
Admet Bbb
-0.073
Chi V 3 C
0.20118
Chi V 3 P
1.28492
Es Sum D O
10.394
Es Sum T N
0
E Adj Equ
90.8347
E Adj Mag
122.211
Hba Count
2
Hbd Count
0
Iac Total
28.4901
Jurs Rasa
0.803830.80947
Jurs Rncg
0.34619
Jurs Rncs
3.857754.00612
Jurs Rpcg
0.71365
Jurs Rpcs
5.688096.54992
Jurs Rpsa
0.190520.19616
Jurs Sasa
316.275318.796
Jurs Tasa
256.018256.259
Jurs Tpsa
60.257762.5368
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
46.206446.3447
Shadow Xz
29.971430.0089
Shadow Yz
16.058816.0856
Shadow Nu
3.16163.16564
Tcm Name2
DING XIANG;SHUI XIAN HUA;LA MEI HUA;HUANG HUA HAO
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/17.温里药(11-13)/丁香/structure/3D/Benzyl acetate.mol2/TCM_database/2003_3d_all/850.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.415874.44158
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
4.788
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.95152
Kappa 2 Am
3.8837
Kappa 3 Am
2.95724
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.597
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.016
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.242
Es Sum S Ch3
1.405
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-118.224-118.812
Jurs Dpsa 3
29.584430.197
Jurs Fnsa 1
0.686340.6869
Jurs Fnsa 2
-0.61734-0.61784
Jurs Fnsa 3
-0.07651-0.07687
Jurs Fpsa 1
0.313090.31365
Jurs Fpsa 2
0.113170.11337
Jurs Fpsa 3
0.017030.01785
Jurs Pnsa 1
217.25218.804
Jurs Pnsa 2
-195.407-196.805
Jurs Pnsa 3
-24.1978-24.5042
Jurs Ppsa 1
99.025799.9918
Jurs Ppsa 3
5.386585.69278
Jurs Wnsa 1
68.710869.7539
Jurs Wnsa 2
-61.8024-62.7407
Jurs Wnsa 3
-7.65318-7.81186
Jurs Wpsa 1
31.319431.877
Jurs Wpsa 3
1.703641.81483
Num Pi Bonds
0
Tcm Name En
Clove;Chinese Narcissus Fiower;Wintersweet Bud;Sweet Wormwood
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
0.371
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
1.604
Admet Ext Ppb
-2.29353
Drug Likeness
0.6
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
1
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
10
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
2.220662.22615
Shadow Xyfrac
0.70250.70669
Shadow Xzfrac
0.818930.82098
Shadow Yzfrac
0.77419
Strain Energy
15.53
Es Count Ss Ch2
1
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
150.068
Molecular Sasa
333.991
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7510.7637
Shadow Ylength
6.100426.11067
Shadow Zlength
3.400153.40018
Admet Bbb Level
2
Isomeric Smiles
CC(=O)OCC1=CC=CC=C1
Molecular Savol
293.718
Molecule Weight
150.19
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.40145
Admet Solubility
-2.016
Canonical Smiles
CC(=O)OCC1=CC=CC=C1
Herb Alias Names
140-11-4Acetic acid benzyl esterBenzyl ethanoateAcetic acid, phenylmethyl esterPhenylmethyl acetateAcetic acid, benzyl esterPhenylmethyl ethanoatealpha-Acetoxytoluene(Acetoxymethyl)benzene
Minimized Energy
-1.15-1.17
Molecular Weight
150.070
Molecular Volume
121.42122.79
Molecular Weight
150.17150.17 g/mol150.174
Molecule Formula
C9H10O2
Num Macro Chains
0
Molecular Formula
C9H10O2
Molecular Formula
C9H10O2
Molecular Formula
C9H10O2
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5804.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.087
Admet Ext Hepatotoxic
-13.0892
Admet Unknown Alog P98
0
Molecular Surface Area
169.06
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
0.148
Admet Ext Ppb Applicability#Md
7.84016
Fda Maximum Daily Dose (Fdamdd)
0.012
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
7.87841
Admet Ext Ppb Applicability#Mdpvalue
0.999996
Molecular Fractional Polar Surface Area
0.155
Admet Ext Hepatotoxic Applicability#Md
6.71682
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.810285
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.9988
Quantitative Estimate Of Drug Likeness（Qed）
0.600