ITCMDBv1
IngredientID 29642

Phenyl acetate

C8H8O2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29642
Core Entity Id
36131
Source Entity Count
1
Preferred Name
Phenyl acetate
Name En
Pubchem Id
31229
Smiles Canonical
C1=CC=C(C=C1)CC(=O)[O-]
Molecular Formula
C8H8O2
Molecular Weight
136.1500
Inchikey
IPBVNPXQWQGGJP-UHFFFAOYSA-N
Inchi
InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
Isomeric Smiles
C1=CC=C(C=C1)CC(=O)O
Cas Id
Ob Score
Mol Logp
1.3137
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
1
Drug Likeness
0.4330
Polar Surface Area
26.3000
Molecular Volume
104.6100
Alogp
1.4940

Names

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

Name
Phenyl Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phenylacetic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Benzyl formate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzyl formate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benzyl formate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzyl formate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
PHENYL ACETATE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phenyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phenyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phenyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phenylacetic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phenylacetic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phenylacetic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phenylacetic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phenylacetic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
干地黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茶叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHA YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GAN DI HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Adhesive Rehmannia Dried Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Common Tea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
103-82-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
103-82-2
Role
alias
Source
HERB_v2
Preferred
No
Name
104-57-4
Role
alias
Source
HERB_v2
Preferred
No
Name
104-57-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
122-79-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
122-79-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenylacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Phenylacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-phenylacetate
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-phenylacetate
Role
alias
Source
TCMBank
Preferred
No
Name
2-phenylethanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-phenylethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
29446-EP2275420A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
29446-EP2275420A1
Role
alias
Source
TCMBank
Preferred
No
Name
29446-EP2289876A1
Role
alias
Source
TCMBank
Preferred
No
Name
29446-EP2289876A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
29446-EP2295055A2
Role
alias
Source
TCMBank
Preferred
No
Name
29446-EP2295055A2
Role
alias
Source
SymMap_v2
Preferred
No
Name
29446-EP2295416A2
Role
alias
Source
SymMap_v2
Preferred
No
Name
29446-EP2295416A2
Role
alias
Source
TCMBank
Preferred
No
Name
29446-EP2298748A2
Role
alias
Source
TCMBank
Preferred
No
Name
29446-EP2298748A2
Role
alias
Source
SymMap_v2
Preferred
No
Name
29446-EP2298764A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
29446-EP2298764A1
Role
alias
Source
TCMBank
Preferred
No
Name
29446-EP2298765A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
29446-EP2298765A1
Role
alias
Source
TCMBank
Preferred
No
Name
29446-EP2298777A2
Role
alias
Source
SymMap_v2
Preferred
No
Name
29446-EP2298777A2
Role
alias
Source
TCMBank
Preferred
No
Name
29446-EP2305642A2
Role
alias
Source
TCMBank
Preferred
No
Name
29446-EP2305642A2
Role
alias
Source
SymMap_v2
Preferred
No
Name
29446-EP2305671A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
29446-EP2305671A1
Role
alias
Source
TCMBank
Preferred
No
Name
29446-EP2311453A1
Role
alias
Source
TCMBank
Preferred
No
Name
29446-EP2311453A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
29446-EP2311842A2
Role
alias
Source
SymMap_v2
Preferred
No
Name
29446-EP2311842A2
Role
alias
Source
TCMBank
Preferred
No
Name
A804964
Role
alias
Source
SymMap_v2
Preferred
No
Name
A804964
Role
alias
Source
TCMBank
Preferred
No
Name
AB01275449-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
AB01275449-01
Role
alias
Source
TCMBank
Preferred
No
Name
AC1N9FQQ
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1N9FQQ
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS024258138
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS024258138
Role
alias
Source
SymMap_v2
Preferred
No
Name
Acetic acid, phenyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid, phenyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid, phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid, phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetoxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetoxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ameisensaeurebenzylester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ameisensaeurebenzylester
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM36183
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM36183
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzeneacetate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzeneacetate
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzeneacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl alcohol, formate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl alcohol, formate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl formiat
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl formiat
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl methanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl methanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzylformic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzylformic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:18401
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18401
Role
alias
Source
SymMap_v2
Preferred
No
Name
Fenylester kyseliny octove
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fenylester kyseliny octove
Role
alias
Source
HERB_v2
Preferred
No
Name
Formic acid, benzyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Formic acid, benzyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Formic acid, phenylmethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Formic acid, phenylmethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylethanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylethanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylmethyl formate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylmethyl formate
Role
alias
Source
itcmdb_public
Preferred
No
Name
WLJVXDMOQOGPHL-UHFFFAOYSA-M
Role
alias
Source
SymMap_v2
Preferred
No
Name
WLJVXDMOQOGPHL-UHFFFAOYSA-M
Role
alias
Source
TCMBank
Preferred
No
Name
ZB011530
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZB011530
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Toluic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Toluic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
benzyl formate
Role
alias
Source
TCMBank
Preferred
No
Name
c0211
Role
alias
Source
SymMap_v2
Preferred
No
Name
c0211
Role
alias
Source
TCMBank
Preferred
No
Name
phenylacetate
Role
alias
Source
TCMBank
Preferred
No
Name
phenylacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
phenylacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
phenylacetate
Role
alias
Source
SymMap_v2
Preferred
No
Name
phenylacetate anion
Role
alias
Source
SymMap_v2
Preferred
No
Name
phenylacetate anion
Role
alias
Source
TCMBank
Preferred
No
Name
phenylacetate(1-)
Role
alias
Source
TCMBank
Preferred
No
Name
phenylacetate(1-)
Role
alias
Source
SymMap_v2
Preferred
No
Name
phenylacetic acid anion
Role
alias
Source
TCMBank
Preferred
No
Name
phenylacetic acid anion
Role
alias
Source
SymMap_v2
Preferred
No
Name
phenylaceticacid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Phenylacetic AcidBenzyl formate干地黄茶叶CHA YEGAN DI HUANGAdhesive Rehmannia Dried RootCommon Tea103-82-2104-57-4122-79-22-Phenylacetic acid2-phenylacetate2-phenylethanoate29446-EP2275420A129446-EP2289876A129446-EP2295055A229446-EP2295416A229446-EP2298748A229446-EP2298764A129446-EP2298765A129446-EP2298777A229446-EP2305642A229446-EP2305671A129446-EP2311453A129446-EP2311842A2A804964AB01275449-01AC1N9FQQAKOS024258138Acetic acid, phenyl esterAcetic acid, phenyl-AcetoxybenzeneAcetylphenolAmeisensaeurebenzylesterBDBM36183Benzenacetic acidBenzeneacetateBenzeneacetic acidBenzyl alcohol, formateBenzyl formiatBenzyl methanoateBenzylformic acidCHEBI:18401Fenylester kyseliny octoveFormic acid, benzyl esterFormic acid, phenylmethyl esterPhenol acetatePhenylethanoic acidPhenylmethyl formateWLJVXDMOQOGPHL-UHFFFAOYSA-MZB011530alpha-Toluic acidc0211phenylacetatephenylacetate anionphenylacetate(1-)phenylacetic acid anionphenylaceticacid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017867HBIN039499HBIN039500
Npass
NPC107101NPC159488NPC47226
Tcmid
1707722853178133690
Sym Map
SMIT19421SMIT26085
Tcm Id
1809
Pub Chem
3122944099367708999
Tcmbank
TCMBANKIN054226TCMBANKIN055228TCMBANKIN058330
Drug Bank
DB04569
Etcm Ingredient
Benzyl formatePHENYL ACETATEPhenylacetic acid
Itcmdb Generated
ITX-INGREDIENT-53BC9ACCE852ITX-INGREDIENT-5E97111E56D0ITX-INGREDIENT-675E99B89073ITX-INGREDIENT-77414F7D2A10ITX-INGREDIENT-C6F864A7499DITX-INGREDIENT-D5284FFD497B

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.64643
Jx
2.421462.62175
Jy
2.523972.69135
Bic
0.69508
Cic
0.67548
Phi
2.178642.64347
Sic
0.79665
Log D
0.0241.525
Sc 0
10
Sc 1
10
Sc 2
1112
Type
Other ingredients
Alog P
1.4941.525
Chi 0
7.23427.39734
Chi 1
4.787694.93185
Chi 2
3.646264.13358
In Ch I
InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
Mol Wt
136.15
Pmi X
14.326318.2719
Energy
14.6716.42
Sc 3 C
12
Sc 3 P
12
Smiles
C1=CC=C(C=C1)CC(=O)[O-]c1([H])c([H])c(C([H])([H])C(=O)O[H])c([H])c([H])c1[H]c1([H])c([H])c(C([H])([H])OC([H])=O)c([H])c([H])c1[H]
Zagreb
4244
Chi 3 C
0.204120.61237
Chi 3 P
2.529482.69067
Chi V 0
5.449325.4877
Chi V 1
3.024313.04552
Chi V 2
1.892822.05611
Kappa 1
8.1
Kappa 2
44.76033
Kappa 3
3.11111
Mol Log P
1.31371.35961.6119
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
37.36537.953
Chi 3 Ch
0
Dipole X
-0.93436-1.44526
Dipole Y
-1.90305-3.43392
Dipole Z
-0.00020.0001
Iac Mean
1.39214
In Ch Ikey
IPBVNPXQWQGGJP-UHFFFAOYSA-NUYWQUFXKFGHYNT-UHFFFAOYSA-NWLJVXDMOQOGPHL-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
干地黄茶叶
Admet Bbb
-0.098-0.295
Chi V 3 C
0.117850.1824
Chi V 3 P
1.160861.19817
Es Sum D O
10.1689.755
Es Sum T N
0
E Adj Equ
76.016779.504
E Adj Mag
110.03998.1075
Hba Count
1
Hbd Count
0
Iac Total
25.0587
Jurs Rasa
0.653710.65436
Jurs Rncg
0.346480.35295
Jurs Rncs
18.75774.67765
Jurs Rpcg
0.753630.81741
Jurs Rpcs
26.39327.89711
Jurs Rpsa
0.345630.34628
Jurs Sasa
287.813297.864
Jurs Tasa
188.149194.912
Jurs Tpsa
102.95299.6638
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
41.464541.7981
Shadow Xz
26.690428.5779
Shadow Yz
16.177116.2234
Shadow Nu
2.8683.06278
Tcm Name2
CHA YEGAN DI HUANG
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/6771.mol2/TCM_database/2003_3d_all/857.mol2
Reference
26
Chi V 3 Ch
0
Dipole Mag
2.120043.72565
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
08.366
Es Sum Ss O
04.538
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.96299
Kappa 2 Am
3.128893.79645
Kappa 3 Am
2.33172
Num Hdonors
01
Num Chains
12
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
9.1299.546
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.8421.008
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
00.451
Es Sum Dss C
-0.7860
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-169.372-209.075
Jurs Dpsa 3
39.779941.2438
Jurs Fnsa 1
0.784310.86321
Jurs Fnsa 2
-0.70996-0.81073
Jurs Fnsa 3
-0.09641-0.12844
Jurs Fpsa 1
0.136780.21568
Jurs Fpsa 2
0.043940.07103
Jurs Fpsa 3
0.014870.03714
Jurs Pnsa 1
233.618248.444
Jurs Pnsa 2
-211.47-233.336
Jurs Pnsa 3
-28.7161-36.9639
Jurs Ppsa 1
39.368864.246
Jurs Ppsa 3
11.06374.27983
Jurs Wnsa 1
69.586271.5053
Jurs Wnsa 2
-62.9891-67.1572
Jurs Wnsa 3
-10.6387-8.55349
Jurs Wpsa 1
11.330819.1365
Jurs Wpsa 3
1.231783.29548
Num Pi Bonds
0
Tcm Name En
Adhesive Rehmannia Dried RootCommon Tea
Admet Psa 2 D
26.2338.116
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
01
Es Count Ss O
01
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.1110.365
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
01
Admet Alog P98
1.4941.525
Admet Ext Ppb
-1.19574-1.95487
Drug Likeness
0.4330.5860.665
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
01
Es Count Dss C
01
Es Count S Ch3
0
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
12
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.907262.09354
Shadow Xyfrac
0.651240.6919
Shadow Xzfrac
0.804980.80712
Shadow Yzfrac
0.77419
Strain Energy
15.215.59
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
136.052
Molecular Sasa
307.44316.747
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.41369.75152
Shadow Ylength
6.145526.16322
Shadow Zlength
3.400043.4001
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C(C=C1)CC(=O)OC1=CC=C(C=C1)COC=OCC(=O)OC1=CC=CC=C1
Molecular Savol
272.032280.684
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.09453-4.31891
Admet Solubility
-1.419-1.833
Canonical Smiles
C1=CC=C(C=C1)CC(=O)OC1=CC=C(C=C1)COC=OCC(=O)OC1=CC=CC=C1
Herb Alias Names
104-57-4Benzyl methanoateFormic acid, phenylmethyl esterPhenylmethyl formateBenzyl alcohol, formateFormic acid, benzyl esterBenzyl formiatFORMIC ACID BENZYL ESTERAmeisensaeurebenzylester
Minimized Energy
-0.921.22
Molecular Weight
136.050
Molecular Volume
104.61105.64
Molecular Weight
135.14 g/mol136.148
Num Macro Chains
0
Molecular Formula
C8H8O2
Molecular Formula
C8H7O2-C8H8O2
Molecular Formula
C8H8O2
Num Rotatable Bonds
123
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
23
Molecular Polar Sasa
49.521278.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.735-1.754
Admet Ext Hepatotoxic
-10.3393-4.84392
Admet Unknown Alog P98
0
Molecular Surface Area
145.64148.93
Num Explicit Hydrogens
0
Num H Donors Lipinski
01
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.337.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1560.256
Admet Ext Ppb Applicability#Md
6.138657.49501
Fda Maximum Daily Dose (Fdamdd)
0.0080.0200.080
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
7.636387.83595
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.1760.256
Admet Ext Hepatotoxic Applicability#Md
5.986976.90697
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.8227180.874753
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.9970490.999984
Quantitative Estimate Of Drug Likeness（Qed）
0.4330.5860.665