Relationship Network
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Herb: 1Ingredient: 1Target: 13Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18756
- Core Entity Id
- 24026
- Source Entity Count
- 1
- Preferred Name
- Ethyl p-toluate
- Name En
- Pubchem Id
- 66743
- Smiles Canonical
- CCOC(=O)C1=CC=C(C=C1)C
- Molecular Formula
- C10H12O2
- Molecular Weight
- 164.2040
- Inchikey
- NWPWRAWAUYIELB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
- Isomeric Smiles
- CCOC(=O)C1=CC=C(C=C1)C
- Cas Id
- 34552
- Ob Score
- 39.6440
- Mol Logp
- 2.1717
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethyl P-Toluate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ethyl P-Toluate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl p-toluate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ethyl p-toluate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethyl p-toluate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl p-toluate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
172693_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methylbenzoic Acid Ethyl Ester
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylbenzoic Acid Ethyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methylbenzoic acid ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
94-08-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
94-08-6
Role
alias
Source
HERB_v2
Preferred
No
Name
94-08-6
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-31106
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 4-methyl-, ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 4-methyl-, ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 4-methyl-, ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-301-4
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl 4-methylbenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl 4-methylbenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl 4-methylbenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl p-methylbenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl p-methylbenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl p-methylbenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C10H12O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00009117
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00009117
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC24767
Role
alias
Source
TCMBank
Preferred
No
Name
ST5406825
Role
alias
Source
TCMBank
Preferred
No
Name
XUF0SQ8L2J
Role
alias
Source
HERB_v2
Preferred
No
Name
XUF0SQ8L2J
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC00164611
Role
alias
Source
TCMBank
Preferred
No
Name
p-Toluic acid ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Toluic acid ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Toluic acid, ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
172693_ALDRICH4-Methylbenzoic Acid Ethyl Ester94-08-6AI3-31106Benzoic acid, 4-methyl-, ethyl esterEINECS 202-301-4Ethyl 4-methylbenzoateEthyl p-methylbenzoateInChI=1/C10H12O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2HMFCD00009117NSC24767ST5406825XUF0SQ8L2JZINC00164611p-Toluic acid ethyl esterp-Toluic acid, ethyl ester
Cross References
Trusted external identifiers retained for this final record.
Cas
94-08-6
Herb
HBIN025980
Tcmsp
MOL009657
Sym Map
SMIT10754
Pub Chem
66743
Tcmbank
TCMBANKIN019771
Etcm Ingredient
Ethyl p-toluate
Itcmdb Generated
ITX-INGREDIENT-DAFBF930084A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H12O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
Mol Wt
164.204
Cas Id
34552
Smiles
CCOC(=O)C1=CC=C(C=C1)C
Mol Log P
2.171720000000001
Version
v1,v2
In Ch Ikey
NWPWRAWAUYIELB-UHFFFAOYSA-N
Ob Score
39.64439.64423139.64423118
Suppress
0
Num Hdonors
0
Drug Likeness
0.626
Num Hacceptors
2
Isomeric Smiles
CCOC(=O)C1=CC=C(C=C1)C
Molecule Weight
164.22
Canonical Smiles
CCOC(=O)C1=CC=C(C=C1)C
Herb Alias Names
Ethyl 4-methylbenzoate94-08-6Ethyl p-methylbenzoateBenzoic acid, 4-methyl-, ethyl esterp-Toluic acid ethyl ester4-Methylbenzoic Acid Ethyl Ester4-methyl-benzoic acid ethyl esterMFCD00009117XUF0SQ8L2J
Molecular Weight
164.080
Molecular Weight
164.2 g/mol
Molecular Formula
C10H12O2
Molecular Formula
C10H12O2
Molecular Formula
C10H12O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.626