ITCMDBv1
IngredientID 17467

1-phenyl-ethanol

C8H10O

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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17467
Core Entity Id
22584
Source Entity Count
1
Preferred Name
1-phenyl-ethanol
Name En
Pubchem Id
637516
Smiles Canonical
CC(C1=CC=CC=C1)O
Molecular Formula
C8H10O
Molecular Weight
122.1670
Inchikey
WAPNOHKVXSQRPX-UHFFFAOYSA-N
Inchi
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
Isomeric Smiles
CC(C1=CC=CC=C1)O
Cas Id
98-85-1
Ob Score
55.1569
Mol Logp
1.7399
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
1
Drug Likeness
0.6010
Polar Surface Area
20.2300
Molecular Volume
110.4400
Alogp
1.6030

Names

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

Name
1-Phenyl-Ethanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dl-1-Phenethylalcohol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-PHENYL-ETHANOL
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Phenyl-Ethanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-phenyl-ethanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-phenyl-ethanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-phenylethanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
DL-1-Phenethylalcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dl-1-Phenethylalcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dl-1-phenethylalcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dl-1-phenethylalcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl Phenyl Carbinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl phenyl carbinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl phenyl carbinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl phenyl carbinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
茶叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHA YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Tea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
()-Methyl phenyl carbinol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R)-1-PHENYLETHANOL
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-()-1-Phenylethanol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-()-alpha-Methylbenzyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-alpha-methylbenzenemethanol
Role
alias
Source
TCMBank
Preferred
No
Name
07366_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phenethyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Phenethyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Phenylethan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Phenylethan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Phenylethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Phenylethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Phenylethyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Phenylethyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
13323-81-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
13323-81-4
Role
alias
Source
HERB_v2
Preferred
No
Name
77848_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
98-85-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
98-85-1
Role
alias
Source
HERB_v2
Preferred
No
Name
ALPHA-METHYLBENZYL ALCOHOL
Role
alias
Source
HERB_v2
Preferred
No
Name
ALPHA-METHYLBENZYL ALCOHOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:45616
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
Methylphenyl carbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylphenyl carbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
P4277_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
SS2
Role
alias
Source
TCMBank
Preferred
No
Name
ST5411712
Role
alias
Source
TCMBank
Preferred
No
Name
Styrallyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Styrallyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Styralyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Styralyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC00896626
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Dl-1-Phenethylalcohol1-phenylethanolMethyl Phenyl Carbinol茶叶CHA YECommon Tea()-Methyl phenyl carbinol(1R)-1-PHENYLETHANOL(R)-()-1-Phenylethanol(R)-()-alpha-Methylbenzyl alcohol(R)-alpha-methylbenzenemethanol07366_FLUKA1-Phenethyl alcohol1-Phenylethan-1-ol1-Phenylethyl alcohol13323-81-477848_FLUKA98-85-1ALPHA-METHYLBENZYL ALCOHOLCHEBI:45616InChI=1/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1HMethylphenyl carbinolP4277_SIGMASS2ST5411712Styrallyl alcoholStyralyl alcoholZINC00896626

Cross References

Trusted external identifiers retained for this final record.

Cas
98-85-1
Herb
HBIN002984HBIN024296HBIN035379
Npass
NPC87299NPC99394
Tcmid
14663
Tcmsp
MOL008700MOL011576
Sym Map
SMIT09937SMIT12454SMIT16697
Tcm Id
18680
Pub Chem
6375167409
Tcmbank
TCMBANKIN010129TCMBANKIN012735TCMBANKIN052233
Drug Bank
DB04784
Etcm Ingredient
1-phenylethanol
Itcmdb Generated
ITX-INGREDIENT-538B2DFBC5FEITX-INGREDIENT-607F50564684

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.19715
Jx
2.81619
Jy
2.85868
Bic
0.61288
Cic
0.97276
Phi
1.85292
Sic
0.69312
Log D
1.603
Sc 0
9
Sc 1
9
Sc 2
11
Type
Other ingredients
Alog P
1.603
Chi 0
6.69023
Chi 1
4.30453
Chi 2
3.6421
In Ch I
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
Mol Wt
122.167
Pmi X
19.2629
Cas Id
98-85-1
Energy
13.48
Sc 3 C
2
Sc 3 P
12
Smiles
CC(C1=CC=CC=C1)Oc1([H])c([H])c([H])c([H])c([C@]([H])(O[H])C([H])([H])[H])c1[H]
Zagreb
40
Chi 3 C
0.5
Chi 3 P
2.59263
Chi V 0
5.41131
Chi V 1
3.0349
Chi V 2
2.08665
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
2
Mol Log P
1.7399
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
37.292
Chi 3 Ch
0
Dipole X
0.02289
Dipole Y
0.81243
Dipole Z
0.17185
Iac Mean
1.23638
In Ch Ikey
WAPNOHKVXSQRPX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
55.15691955.1569191355.15784.2597177584.25971884.26
Suppress
0
Tcm Name
茶叶
Admet Bbb
0.012
Chi V 3 C
0.22532
Chi V 3 P
1.28197
Es Sum D O
0
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
0
Hbd Count
1
Iac Total
23.4913
Jurs Rasa
0.8417
Jurs Rncg
0.52375
Jurs Rncs
22.6717
Jurs Rpcg
1
Jurs Rpcs
15.4577
Jurs Rpsa
0.15829
Jurs Sasa
273.462
Jurs Tasa
230.174
Jurs Tpsa
43.287
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
37.6515
Shadow Xz
25.122
Shadow Yz
18.369
Shadow Nu
1.95853
Tcm Name2
CHA YE
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/5816.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.83072
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
9.023
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.30224
Kappa 2 Am
2.64609
Kappa 3 Am
1.54134
Num Hdonors
1
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
0
Es Count T N
0
Es Sum Aa Ch
9.588
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.969
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
Es Sum S Ch3
1.759
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-242.546
Jurs Dpsa 3
29.3112
Jurs Fnsa 1
0.94347
Jurs Fnsa 2
-0.70011
Jurs Fnsa 3
-0.10288
Jurs Fpsa 1
0.05652
Jurs Fpsa 2
0.0043
Jurs Fpsa 3
0.0043
Jurs Pnsa 1
258.004
Jurs Pnsa 2
-191.453
Jurs Pnsa 3
-28.1333
Jurs Ppsa 1
15.4577
Jurs Ppsa 3
1.17789
Jurs Wnsa 1
70.5541
Jurs Wnsa 2
-52.355
Jurs Wnsa 3
-7.69339
Jurs Wpsa 1
4.22707
Jurs Wpsa 3
0.3221
Num Pi Bonds
0
Tcm Name En
Common Tea
Admet Psa 2 D
20.815
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.342
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
1.603
Admet Ext Ppb
-2.84102
Drug Likeness
0.601
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
0
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
1
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.5041
Shadow Xyfrac
0.76113
Shadow Xzfrac
0.7251
Shadow Yzfrac
0.72727
Strain Energy
14.03
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
122.073
Molecular Sasa
297.153
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.23742
Shadow Ylength
6.0052
Shadow Zlength
4.2059
Admet Bbb Level
1
Isomeric Smiles
CC(C1=CC=CC=C1)O
Molecular Savol
260.082
Molecule Weight
122.18123.19
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.08025
Admet Solubility
-1.423
Canonical Smiles
CC(C1=CC=CC=C1)O
Herb Alias Names
1-Phenylethanol98-85-1ALPHA-METHYLBENZYL ALCOHOL1-Phenylethan-1-olMethylphenyl carbinolStyralyl alcoholStyrallyl alcohol1-Phenethyl alcohol13323-81-41-Phenylethyl alcohol
Minimized Energy
-0.55
Molecular Weight
122.070
Molecular Volume
110.44
Molecular Weight
122.16122.164
Num Macro Chains
0
Molecular Formula
C8H10O
Molecular Formula
C8H10O
Molecular Formula
C8H10O
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.695
Admet Ext Hepatotoxic
-5.87215
Admet Unknown Alog P98
0
Molecular Surface Area
141.43
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.175
Admet Ext Ppb Applicability#Md
6.64031
Fda Maximum Daily Dose (Fdamdd)
0.027
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.22663
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.143
Admet Ext Hepatotoxic Applicability#Md
5.63839
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.69278
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999999
Quantitative Estimate Of Drug Likeness（Qed）
0.601