Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29548
- Core Entity Id
- 36025
- Source Entity Count
- 1
- Preferred Name
- P-ethylphenol
- Name En
- Pubchem Id
- 31242
- Smiles Canonical
- CCC1=CC=C(C=C1)O
- Molecular Formula
- C8H10O
- Molecular Weight
- 122.1670
- Inchikey
- HXDOZKJGKXYMEW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
- Isomeric Smiles
- CCC1=CC=C(C=C1)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9546
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6030
- Polar Surface Area
- 20.2300
- Molecular Volume
- 105.9800
- Alogp
- 2.5300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
P-Ethylphenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
P-Ethylphenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
P-ethylphenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
P-ethylphenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
p-Ethylphenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
茵陈蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN CHEN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CapiIIary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Ethyl-4-hydroxybenzene
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Ethyl-4-hydroxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Ethyl-4-hydroxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxy-4-ethylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxy-4-ethylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxy-4-ethylbenzene
Role
alias
Source
SymMap_v2
Preferred
No
Name
123-07-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
123-07-9
Role
alias
Source
HERB_v2
Preferred
No
Name
123-07-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
1326305-80-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
19277-91-9 (hydrochloride salt)
Role
alias
Source
SymMap_v2
Preferred
No
Name
29471-88-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
2ra6
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-06-00-03020 (Beilstein Handbook Reference)
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-ETHYLPHENOL
Role
alias
Source
HERB_v2
Preferred
No
Name
4-ETHYLPHENOL
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-ETHYLPHENOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Ethylphenol 10 microg/mL in Acetonitrile
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Ethylphenol, 99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Ethylphenol, >=97.0% (GC)
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Ethylphenol, >=98%, FG
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Ethylphenol, PESTANAL(R), analytical standard
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Hydroxyethylbenzene
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Hydroxyphenylethane
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Hydroxyphenylethane
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxyphenylethane
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-ethyl-phenyl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L1L7V
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACMC-1BV6Q
Role
alias
Source
SymMap_v2
Preferred
No
Name
AGG7E6G0ZC
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI3-26063
Role
alias
Source
SymMap_v2
Preferred
No
Name
AJ-30079
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK114308
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS000120205
Role
alias
Source
SymMap_v2
Preferred
No
Name
AN-22901
Role
alias
Source
SymMap_v2
Preferred
No
Name
ANW-18096
Role
alias
Source
SymMap_v2
Preferred
No
Name
BENZENE,1-ETHYL,4-HYDROXY
Role
alias
Source
SymMap_v2
Preferred
No
Name
BIDD:ER0028
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRN 1363317
Role
alias
Source
SymMap_v2
Preferred
No
Name
C13637
Role
alias
Source
SymMap_v2
Preferred
No
Name
CAS-123-07-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:49584
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL108475
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-06479
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-28140
Role
alias
Source
SymMap_v2
Preferred
No
Name
DB-003481
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_CID_1977
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_GSID_21977
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_RID_76438
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID4021977
Role
alias
Source
SymMap_v2
Preferred
No
Name
E0159
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 204-598-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
F1908-0166
Role
alias
Source
SymMap_v2
Preferred
No
Name
FEMA No. 3156
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0618420
Role
alias
Source
SymMap_v2
Preferred
No
Name
HSDB 5598
Role
alias
Source
SymMap_v2
Preferred
No
Name
HXDOZKJGKXYMEW-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hydroxyphenylethane, p-
Role
alias
Source
SymMap_v2
Preferred
No
Name
InChI=1/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H
Role
alias
Source
SymMap_v2
Preferred
No
Name
Jsp001552
Role
alias
Source
SymMap_v2
Preferred
No
Name
KB-38602
Role
alias
Source
SymMap_v2
Preferred
No
Name
KSC238K7P
Role
alias
Source
SymMap_v2
Preferred
No
Name
L717
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-104619
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-7755465629
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00002393
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-001-783-219
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00249062-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00256558-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00259083-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NE10189
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 62012
Role
alias
Source
SymMap_v2
Preferred
No
Name
Phenol, 3(or 4)-ethyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Phenol, 4-ethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 4-ethyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Phenol, 4-ethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, p-ethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, p-ethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, p-ethyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
PubChem3874
Role
alias
Source
SymMap_v2
Preferred
No
Name
RP19474
Role
alias
Source
SymMap_v2
Preferred
No
Name
RTR-003657
Role
alias
Source
SymMap_v2
Preferred
No
Name
SBB057513
Role
alias
Source
SymMap_v2
Preferred
No
Name
SC-47139
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL28713
Role
alias
Source
SymMap_v2
Preferred
No
Name
SGCUT00257
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST24029082
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST50331802
Role
alias
Source
SymMap_v2
Preferred
No
Name
TL806331
Role
alias
Source
SymMap_v2
Preferred
No
Name
TR-003657
Role
alias
Source
SymMap_v2
Preferred
No
Name
TRA0088896
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tox21_201533
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tox21_302986
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-AGG7E6G0ZC
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-C27Y543KVA component HXDOZKJGKXYMEW-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
W-108417
Role
alias
Source
SymMap_v2
Preferred
No
Name
Z1262254269
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC1690956
Role
alias
Source
SymMap_v2
Preferred
No
Name
bmse000681
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-ETHYLPHENOL, PRACT
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Ethylphenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
para-Ethylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
para-Ethylphenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
para-Ethylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
to_000047
Role
alias
Source
SymMap_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
茵陈蒿YIN CHEN HAOCapiIIary Wormwood1-Ethyl-4-hydroxybenzene1-Hydroxy-4-ethylbenzene123-07-91326305-80-919277-91-9 (hydrochloride salt)29471-88-32ra64-06-00-03020 (Beilstein Handbook Reference)4-ETHYLPHENOL4-Ethylphenol 10 microg/mL in Acetonitrile4-Ethylphenol, 99%4-Ethylphenol, >=97.0% (GC)4-Ethylphenol, >=98%, FG4-Ethylphenol, PESTANAL(R), analytical standard4-Hydroxyethylbenzene4-Hydroxyphenylethane4-ethyl-phenyl alcoholAC1L1L7VACMC-1BV6QAGG7E6G0ZCAI3-26063AJ-30079AK114308AKOS000120205AN-22901ANW-18096BENZENE,1-ETHYL,4-HYDROXYBIDD:ER0028BRN 1363317C13637CAS-123-07-9CHEBI:49584CHEMBL108475CJ-06479CJ-28140DB-003481DSSTox_CID_1977DSSTox_GSID_21977DSSTox_RID_76438DTXSID4021977E0159EINECS 204-598-6F1908-0166FEMA No. 3156FT-0618420HSDB 5598HXDOZKJGKXYMEW-UHFFFAOYSA-NHydroxyphenylethane, p-InChI=1/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1HJsp001552KB-38602KSC238K7PL717LS-104619MCULE-7755465629MFCD00002393MolPort-001-783-219NCGC00249062-01NCGC00256558-01NCGC00259083-01NE10189NSC 62012Phenol, 3(or 4)-ethyl-Phenol, 4-ethyl-Phenol, p-ethyl-PubChem3874RP19474RTR-003657SBB057513SC-47139SCHEMBL28713SGCUT00257ST24029082ST50331802TL806331TR-003657TRA0088896Tox21_201533Tox21_302986UNII-AGG7E6G0ZCUNII-C27Y543KVA component HXDOZKJGKXYMEW-UHFFFAOYSA-NW-108417Z1262254269ZINC1690956bmse000681p-ETHYLPHENOL, PRACTpara-Ethylphenolto_000047
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010393HBIN039362
Npass
NPC197783
Tcmid
329727472
Sym Map
SMIT15340
Pub Chem
31242
Tcmbank
TCMBANKIN055938TCMBANKIN060733
Itcmdb Generated
ITX-INGREDIENT-347F82EA771B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.28103
Jx
2.84952
Jy
2.892
Bic
0.63627
Cic
0.88888
Phi
1.85292
Sic
0.71958
Log D
2.529
Sc 0
9
Sc 1
9
Sc 2
11
Type
Other ingredients
Alog P
2.53
Chi 0
6.69023
Chi 1
4.32569
Chi 2
3.53414
In Ch I
InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
Mol Wt
122.167
Pmi X
14.0689
Energy
13.13
Sc 3 C
2
Sc 3 P
12
Smiles
CCC1=CC=C(C=C1)Oc1([H])c(O[H])c([H])c([H])c(C([H])([H])C([H])([H])[H])c1[H]
Zagreb
40
Chi 3 C
0.49279
Chi 3 P
2.71277
Chi V 0
5.46372
Chi V 1
3.10563
Chi V 2
2.02
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
2
Mol Log P
1.9546
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
37.394
Chi 3 Ch
0
Dipole X
0.10273
Dipole Y
-0.30584
Dipole Z
-0.00001
Iac Mean
1.23638
In Ch Ikey
HXDOZKJGKXYMEW-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
茵陈蒿
Admet Bbb
0.299
Chi V 3 C
0.19238
Chi V 3 P
1.34458
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
0.81224
Jurs Rncg
0.53269
Jurs Rncs
27.5107
Jurs Rpcg
1
Jurs Rpcs
7.72883
Jurs Rpsa
0.18775
Jurs Sasa
275.056
Jurs Tasa
223.412
Jurs Tpsa
51.6444
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
38.7099
Shadow Xz
26.0995
Shadow Yz
15.5323
Shadow Nu
2.82848
Tcm Name2
YIN CHEN HAO
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/2952.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
0.32262
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
8.852
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
7.266
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.597
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
2.089
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-259.599
Jurs Dpsa 3
29.1383
Jurs Fnsa 1
0.9719
Jurs Fnsa 2
-0.65845
Jurs Fnsa 3
-0.10394
Jurs Fpsa 1
0.02809
Jurs Fpsa 2
0.002
Jurs Fpsa 3
0.002
Jurs Pnsa 1
267.327
Jurs Pnsa 2
-181.11
Jurs Pnsa 3
-28.5871
Jurs Ppsa 1
7.72883
Jurs Ppsa 3
0.5512
Jurs Wnsa 1
73.53
Jurs Wnsa 2
-49.8154
Jurs Wnsa 3
-7.86305
Jurs Wpsa 1
2.12586
Jurs Wpsa 3
0.15161
Num Pi Bonds
0
Tcm Name En
CapiIIary Wormwood
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
1.028
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
1
Num H Donors
1
Admet Alog P98
2.53
Admet Ext Ppb
-5.12098
Drug Likeness
0.603
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
1.47534
Shadow Xyfrac
0.66951
Shadow Xzfrac
0.79818
Shadow Yzfrac
0.75985
Strain Energy
13.95
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
122.073
Molecular Sasa
301.562
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.61702
Shadow Ylength
6.01198
Shadow Zlength
3.40006
Admet Bbb Level
1
Isomeric Smiles
CCC1=CC=C(C=C1)O
Molecular Savol
263.946
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.21046
Admet Solubility
-2.239
Canonical Smiles
CCC1=CC=C(C=C1)O
Herb Alias Names
4-ETHYLPHENOL123-07-9Phenol, 4-ethyl-Phenol, p-ethyl-1-Ethyl-4-hydroxybenzene1-Hydroxy-4-ethylbenzenepara-Ethylphenol4-Hydroxyphenylethane4-ethyl-phenol
Minimized Energy
-0.82
Molecular Volume
105.98
Molecular Weight
122.16 g/mol122.164
Molecule Formula
C8H10O
Num Macro Chains
0
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
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.877
Admet Ext Hepatotoxic
-4.46974
Admet Unknown Alog P98
0
Molecular Surface Area
141.88
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
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
0.172
Admet Ext Ppb Applicability#Md
7.6846
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.1398
Admet Ext Ppb Applicability#Mdpvalue
0.999999
Molecular Fractional Polar Surface Area
0.142
Admet Ext Hepatotoxic Applicability#Md
6.51475
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.095018
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999582