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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29615
- Core Entity Id
- 36101
- Source Entity Count
- 1
- Preferred Name
- Phenethyl acetate
- Name En
- Pubchem Id
- 7654
- Smiles Canonical
- CC(=O)OCCC1=CC=CC=C1
- Molecular Formula
- C10H12O2
- Molecular Weight
- 164.2040
- Inchikey
- MDHYEMXUFSJLGV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
- Isomeric Smiles
- CC(=O)OCCC1=CC=CC=C1
- Cas Id
- 103-45-7
- Ob Score
- 22.9916
- Mol Logp
- 1.7922
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6370
- Polar Surface Area
- 26.3000
- Molecular Volume
- 140.6200
- Alogp
- 1.9250
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phenethyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phenethyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phenethyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phenethyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2-PHENYLETHYL)ACETATE
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Phenethyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Phenylethyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
103-45-7
Role
alias
Source
HERB_v2
Preferred
No
Name
103-45-7
Role
alias
Source
TCMBank
Preferred
No
Name
103-45-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Phenethyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenethyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
2-Phenethyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Phenylethyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Phenylethyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-phenylethyl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
290580_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-06-00-03073 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
46030_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-03878
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic Acid Phenethyl Ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid, 2-phenylethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid, 2-phenylethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid, phenethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, phenethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0638179
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylcarbinyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzylcarbinyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzylcarbinyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
C12303
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-113-5
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanol, 2-phenyl-, acetate
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2857
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_000347
Role
alias
Source
TCMBank
Preferred
No
Name
NSC71927
Role
alias
Source
TCMBank
Preferred
No
Name
Phenethyl acetate (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Phenethyl alcohol, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenethyl alcohol, acetate
Role
alias
Source
TCMBank
Preferred
No
Name
Phenethyl alcohol, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylethyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylethyl acetate-.beta.
Role
alias
Source
TCMBank
Preferred
No
Name
ST5405467
Role
alias
Source
TCMBank
Preferred
No
Name
W285706_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W285714_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 1VO2R
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00388671
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid 2-phenylethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Phenylethyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Phenylethyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-phenylethyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
花椒; 丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium; Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel; Eugenia caryopyhllata
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
Name
Phenylethyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
露兜簕花; 玫瑰花; 水仙花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU DOU LE HUA; MEI GUI HUA; SHUI XIAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thatch Screwpine Flower ; Rugose Rose Flower; Chinese Narcissus FIower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2-PHENYLETHYL)ACETATE.beta.-Phenethyl acetate.beta.-Phenylethyl acetate103-45-72-Phenethyl acetate2-Phenylethyl acetate2-phenylethyl ethanoate290580_ALDRICH4-06-00-03073 (Beilstein Handbook Reference)46030_FLUKAAI3-03878Acetic Acid Phenethyl EsterAcetic acid, 2-phenylethyl esterAcetic acid, phenethyl esterBRN 0638179Benzylcarbinyl acetateC12303EINECS 203-113-5Ethanol, 2-phenyl-, acetateFEMA No. 2857InChI=1/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1HNCIOpen2_000347NSC71927Phenethyl acetate (natural)Phenethyl alcohol, acetatePhenylethyl acetatePhenylethyl acetate-.beta.ST5405467W285706_ALDRICHW285714_ALDRICHWLN: 1VO2RZINC00388671acetic acid 2-phenylethyl esterbeta-Phenylethyl acetate花椒; 丁香Zanthoxylum schinifolium; Zanthoxylum bungeanumPricklyash peel; Eugenia caryopyhllata17.温里药(11-13)interior-warming medicinal露兜簕花; 玫瑰花; 水仙花LU DOU LE HUA; MEI GUI HUA; SHUI XIAN HUAThatch Screwpine Flower ; Rugose Rose Flower; Chinese Narcissus FIower
Cross References
Trusted external identifiers retained for this final record.
Cas
103-45-7
Herb
HBIN006314HBIN039457HBIN039512
Npass
NPC170484
Tcmid
1709726924
Tcmsp
MOL011428
Sym Map
SMIT12330SMIT17175
Pub Chem
7654
Tcmbank
TCMBANKIN059060TCMBANKIN053793TCMBANKIN056934
Etcm Ingredient
2-phenylethyl acetate
Itcmdb Generated
ITX-INGREDIENT-21CFB0C3D7F3ITX-INGREDIENT-CAC6A630A986ITX-INGREDIENT-247326D4A6EB
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.85538
Jx
2.22603
Jy
2.31161
Bic
0.71384
Cic
0.72957
Phi
3.48159
Sic
0.79649
Log D
1.925
Sc 0
12
Sc 1
12
Sc 2
14
Type
Other ingredients
Alog P
1.925
Chi 0
8.81155
Chi 1
5.78769
Chi 2
4.82878
In Ch I
InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
Mol Wt
164.204
Pmi X
21.3771
Cas Id
103-45-7
Energy
14.26
Sc 3 C
2
Sc 3 P
14
Smiles
CC(=O)OCCC1=CC=CC=C1
Zagreb
52
37 Flag
37
Chi 3 C
0.61237
Chi 3 P
3.11859
Chi V 0
7.11746
Chi V 1
3.96116
Chi V 2
2.57564
C Count
10
Kappa 1
10.0833
Kappa 2
5.61224
Kappa 3
4.59183
Mol Log P
1.7922
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
46.78
Chi 3 Ch
0
Dipole X
5.38011
Dipole Y
-2.07745
Dipole Z
-0.00039
Iac Mean
1.32501
In Ch Ikey
MDHYEMXUFSJLGV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
22.9916426122.99164322.992
Suppress
0
Tcm Name
花椒; 丁香
Admet Bbb
0.026
Chi V 3 C
0.20118
Chi V 3 P
1.53888
Es Sum D O
10.411
Es Sum T N
0
E Adj Equ
102.337
E Adj Mag
134.606
Hba Count
2
Hbd Count
0
Iac Total
31.8003
Jurs Rasa
0.80163
Jurs Rncg
0.33738
Jurs Rncs
6.14541
Jurs Rpcg
0.75759
Jurs Rpcs
6.95317
Jurs Rpsa
0.19836
Jurs Sasa
342.268
Jurs Tasa
274.374
Jurs Tpsa
67.8941
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
51.3293
Shadow Xz
33.9627
Shadow Yz
16.299
Shadow Nu
3.5602
Tcm Name2
Zanthoxylum schinifolium; Zanthoxylum bungeanum
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/2-phenylethyl acetate.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.76727
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
4.806
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.94216
Kappa 2 Am
4.67214
Kappa 3 Am
3.72348
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
9.952
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.193
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.217
Es Sum S Ch3
1.421
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-159.191
Jurs Dpsa 3
31.2811
Jurs Fnsa 1
0.73255
Jurs Fnsa 2
-0.68584
Jurs Fnsa 3
-0.07761
Jurs Fpsa 1
0.26744
Jurs Fpsa 2
0.09095
Jurs Fpsa 3
0.01379
Jurs Pnsa 1
250.729
Jurs Pnsa 2
-234.738
Jurs Pnsa 3
-26.5607
Jurs Ppsa 1
91.5384
Jurs Ppsa 3
4.72031
Jurs Wnsa 1
85.8166
Jurs Wnsa 2
-80.3433
Jurs Wnsa 3
-9.09089
Jurs Wpsa 1
31.3307
Jurs Wpsa 3
1.61561
Num Pi Bonds
0
Tcm Name En
Pricklyash peel; Eugenia caryopyhllata
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
1.263
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
1.925
Admet Ext Ppb
-2.19105
Drug Likeness
0.637
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
12
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
2.53481
Shadow Xyfrac
0.68482
Shadow Xzfrac
0.82513
Shadow Yzfrac
0.77419
Strain Energy
15.53
Es Count Ss Ch2
2
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
164.084
Molecular Sasa
358.77
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1053
Shadow Ylength
6.19171
Shadow Zlength
3.40017
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=O)OCCC1=CC=CC=C1
Molecular Savol
314.23
Molecule Weight
164.22
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.77621
Admet Solubility
-2.262
Canonical Smiles
CC(=O)OCCC1=CC=CC=C1
Herb Alias Names
2-Phenylethyl acetate103-45-72-Phenethyl acetateAcetic acid, 2-phenylethyl esterBenzylcarbinyl acetatebeta-Phenylethyl acetateAcetic Acid Phenethyl EsterAcetic acid, phenethyl esterPhenethyl alcohol, acetate
Minimized Energy
-1.27
Molecular Weight
164.080
Molecular Volume
140.62
Molecular Weight
164.2
Num Macro Chains
0
Molecular Formula
C10H12O2
Molecular Formula
C10H12O2
Molecular Formula
C10H12O2
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.528
Admet Ext Hepatotoxic
-11.5887
Admet Unknown Alog P98
0
Molecular Surface Area
186.47
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.138
Admet Ext Ppb Applicability#Md
8.73572
Fda Maximum Daily Dose (Fdamdd)
0.024
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.60817
Admet Ext Ppb Applicability#Mdpvalue
0.999055
Molecular Fractional Polar Surface Area
0.141
Admet Ext Hepatotoxic Applicability#Md
7.26263
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.199242
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.987329
Quantitative Estimate Of Drug Likeness（Qed）
0.637