Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25746
- Core Entity Id
- 31813
- Source Entity Count
- 1
- Preferred Name
- Mbp
- Name En
- Pubchem Id
- 8575
- Smiles Canonical
- CCCCOC(=O)C1=CC=CC=C1C(=O)O
- Molecular Formula
- C12H14O4
- Molecular Weight
- 222.2400
- Inchikey
- YZBOVSFWWNVKRJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
- Isomeric Smiles
- CCCCOC(=O)C1=CC=CC=C1C(=O)O
- Cas Id
- 34-74-2
- Ob Score
- 63.5346
- Mol Logp
- 2.3417
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mbp
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
MBP
Role
preferred
Source
TCMBank
Preferred
Yes
Name
MBP
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mbp
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mbp
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mbp
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2-Benzenedicarboxylic acid, monobutyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Benzenedicarboxylic acid, monobutyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Benzenedicarboxylic acid, monobutyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
131-70-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
131-70-4
Role
alias
Source
TCMBank
Preferred
No
Name
131-70-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(Butoxycarbonyl)benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(Butoxycarbonyl)benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(butoxy-oxomethyl)benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-butoxycarbonylbenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
34-74-2
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-01768
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2051402
Role
alias
Source
TCMBank
Preferred
No
Name
Butyl hydrogen phthalate
Role
alias
Source
TCMBank
Preferred
No
Name
Butyl hydrogen phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyl hydrogen phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 205-036-2
Role
alias
Source
TCMBank
Preferred
No
Name
MONOBUTYL PHTHALATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Mono-n-butyl phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Mono-n-butyl phthalate
Role
alias
Source
TCMBank
Preferred
No
Name
Mono-n-butyl phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Monobutyl phthalate
Role
alias
Source
TCMBank
Preferred
No
Name
Monobutylphthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC8479
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic acid mono-n-butyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Phthalic acid mono-n-butyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phthalic acid, monobutyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Phthalic acid, monobutyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic acid, monobutyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-Benzenedicarboxylic acid, monobutyl ester131-70-42-(Butoxycarbonyl)benzoic acid2-(butoxy-oxomethyl)benzoic acid2-butoxycarbonylbenzoic acid34-74-2AI3-01768BRN 2051402Butyl hydrogen phthalateEINECS 205-036-2MONOBUTYL PHTHALATEMono-n-butyl phthalateMonobutylphthalateNSC8479Phthalic acid mono-n-butyl esterPhthalic acid, monobutyl ester
Cross References
Trusted external identifiers retained for this final record.
Cas
34-74-2
Herb
HBIN034593
Npass
NPC260818
Tcmsp
MOL004285
Sym Map
SMIT06231
Pub Chem
8575
Tcmbank
TCMBANKIN008455
Etcm Ingredient
MBP
Itcmdb Generated
ITX-INGREDIENT-8C03875EE078
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
Mol Wt
222.24
Cas Id
34-74-2
Smiles
CCCCOC(=O)C1=CC=CC=C1C(=O)O
Mol Log P
2.3417
Version
v1,v2
In Ch Ikey
YZBOVSFWWNVKRJ-UHFFFAOYSA-N
Ob Score
63.53455663.5345561163.535
Suppress
0
Num Hdonors
1
Drug Likeness
0.613
Num Hacceptors
3
Isomeric Smiles
CCCCOC(=O)C1=CC=CC=C1C(=O)O
Molecule Weight
222.26
Canonical Smiles
CCCCOC(=O)C1=CC=CC=C1C(=O)O
Herb Alias Names
MONOBUTYL PHTHALATE131-70-4Butyl hydrogen phthalate2-(Butoxycarbonyl)benzoic acidMono-n-butyl phthalate2-butoxycarbonylbenzoic acidPhthalic acid, monobutyl esterMonobutylphthalatePhthalic acid mono-n-butyl ester1,2-Benzenedicarboxylic acid, monobutyl ester
Molecular Weight
222.090
Molecular Weight
222.24 g/mol
Molecular Formula
C12H14O4
Molecular Formula
C12H14O4
Molecular Formula
C12H14O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.613