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Herb: 5Ingredient: 1Target: 2Links: 7
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6065
- Core Entity Id
- 9925
- Source Entity Count
- 1
- Preferred Name
- 4-hydroxybenzylamine
- Name En
- 4-Hydroxybenzylamine
- Pubchem Id
- 97472
- Smiles Canonical
- C1=CC(=CC=C1CN)O
- Molecular Formula
- C7H9NO
- Molecular Weight
- 123.1550
- Inchikey
- RQJDUEKERVZLLU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5,8H2
- Isomeric Smiles
- C1=CC(=CC=C1CN)O
- Cas Id
- 696-60-6
- Ob Score
- Mol Logp
- 0.8509
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5810
- Polar Surface Area
- 46.2500
- Molecular Volume
- 100.1500
- Alogp
- 0.6930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Hydroxybenzylamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-Hydroxybenzylamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-hydroxybenzylamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-hydroxybenzylamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-hydroxybenzylamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-(Aminomethyl)-Phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(aminomethyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-HOBA
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-HOBA
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxybenzyl amine
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxybenzyl amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
696-60-6
Role
alias
Source
HERB_v2
Preferred
No
Name
696-60-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
HBM
Role
alias
Source
TCMBank
Preferred
No
Name
a-Amino-p-cresol
Role
alias
Source
HERB_v2
Preferred
No
Name
a-Amino-p-cresol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-hydroxybenzylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
p-hydroxybenzylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
para-Hydroxybenzylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
para-Hydroxybenzylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
荞麦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAO MAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Buckwheat
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-(Aminomethyl)-Phenol4-(aminomethyl)phenol4-HOBA4-hydroxybenzyl amine696-60-6HBMa-Amino-p-cresolp-hydroxybenzylaminepara-Hydroxybenzylamine荞麦QIAO MAICommon Buckwheat
Cross References
Trusted external identifiers retained for this final record.
Cas
696-60-6
Herb
HBIN010513
Npass
NPC29601
Tcmid
9833
Sym Map
SMIT21521
Tcm Id
13869138707817
Pub Chem
97472
Tcmbank
TCMBANKIN033694TCMBANKIN052931
Etcm Ingredient
4-Hydroxybenzylamine
Itcmdb Generated
ITX-INGREDIENT-24D0841B4FA5ITX-INGREDIENT-BA3655B89C86ITX-INGREDIENT-9FE6B707B18B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.28103
Jx
2.83461
Jy
2.89628
Bic
0.63627
Cic
0.88888
Phi
1.82174
Sic
0.71958
Log D
0.216
Sc 0
9
Sc 1
9
Sc 2
11
Type
Other ingredients
Alog P
0.693
Chi 0
6.69023
Chi 1
4.32569
Chi 2
3.53414
In Ch I
InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5,8H2
Mol Wt
123.155
Pmi X
14.1346
Cas Id
696-60-6
Energy
13.45
Sc 3 C
2
Sc 3 P
12
Smiles
C1=CC(=CC=C1CN)O
Zagreb
40
Chi 3 C
0.49279
Chi 3 P
2.71277
Chi V 0
5.04107
Chi V 1
2.80677
Chi V 2
1.87057
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
2
Mol Log P
0.8508999999999995
Sc 3 Ch
0
Version
v2
Alog P Mr
36.225
Chi 3 Ch
0
Dipole X
0.61542
Dipole Y
0.3196
Dipole Z
-0.00031
Iac Mean
1.49321
In Ch Ikey
RQJDUEKERVZLLU-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
荞麦
Admet Bbb
-0.689
Chi V 3 C
0.19238
Chi V 3 P
1.17204
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
2
Iac Total
26.8778
Jurs Rasa
0.62386
Jurs Rncg
0.40307
Jurs Rncs
21.1619
Jurs Rpcg
0.80026
Jurs Rpcs
5.21868
Jurs Rpsa
0.37613
Jurs Sasa
271
Jurs Tasa
169.068
Jurs Tpsa
101.932
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
37.4951
Shadow Xz
25.2883
Shadow Yz
15.5578
Shadow Nu
2.76211
Tcm Name2
QIAO MAI
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/3987.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.69347
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
8.811
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.26285
Kappa 2 Am
2.61793
Kappa 3 Am
1.52003
Num Hdonors
2
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
6.856
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.319
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
0
Es Sum S Nh2
5.318
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-181.636
Jurs Dpsa 3
41.4693
Jurs Fnsa 1
0.83512
Jurs Fnsa 2
-0.74773
Jurs Fnsa 3
-0.14881
Jurs Fpsa 1
0.16487
Jurs Fpsa 2
0.01469
Jurs Fpsa 3
0.00422
Jurs Pnsa 1
226.318
Jurs Pnsa 2
-202.634
Jurs Pnsa 3
-40.325
Jurs Ppsa 1
44.6823
Jurs Ppsa 3
1.14438
Jurs Wnsa 1
61.3322
Jurs Wnsa 2
-54.914
Jurs Wnsa 3
-10.9281
Jurs Wpsa 1
12.1089
Jurs Wpsa 3
0.31012
Num Pi Bonds
0
Tcm Name En
Common Buckwheat
Admet Psa 2 D
47.355
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
0.528
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
2
Admet Alog P98
0.693
Admet Ext Ppb
-9.06779
Drug Likeness
0.581
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
0
Es Count S Nh2
1
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
9
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.50367
Shadow Xyfrac
0.663
Shadow Xzfrac
0.79196
Shadow Yzfrac
0.75985
Strain Energy
14.22
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
123.068
Molecular Sasa
296.826
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.39135
Shadow Ylength
6.02183
Shadow Zlength
3.40006
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=CC=C1CN)O
Molecular Savol
260.182
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.18629
Admet Solubility
-0.616
Canonical Smiles
C1=CC(=CC=C1CN)O
Herb Alias Names
4-(aminomethyl)phenol696-60-64-Aminomethyl-phenol4-(Aminomethyl)-Phenolp-hydroxybenzylamine4-hydroxybenzyl aminepara-Hydroxybenzylamine4-HOBAa-Amino-p-cresol
Minimized Energy
-0.77
Molecular Weight
123.070
Molecular Volume
100.15
Molecular Weight
123.15
Num Macro Chains
0
Molecular Formula
C7H9NO
Molecular Formula
C7H9NO
Molecular Formula
C7H9NO
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
104.684
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.114
Admet Ext Hepatotoxic
-4.89188
Admet Unknown Alog P98
0
Molecular Surface Area
139.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
46.25
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.352
Admet Ext Ppb Applicability#Md
7.8551
Fda Maximum Daily Dose (Fdamdd)
0.039
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.3684
Admet Ext Ppb Applicability#Mdpvalue
0.999995
Molecular Fractional Polar Surface Area
0.332
Admet Ext Hepatotoxic Applicability#Md
6.2492
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000126
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999911
Quantitative Estimate Of Drug Likeness（Qed）
0.581