Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 8Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13248
- Core Entity Id
- 17892
- Source Entity Count
- 1
- Preferred Name
- Butyl isobutyl phthalate
- Name En
- Pubchem Id
- 28813
- Smiles Canonical
- CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C
- Molecular Formula
- C16H22O4
- Molecular Weight
- 278.3480
- Inchikey
- UVIVWIFUPKGWGF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H22O4/c1-4-5-10-19-15(17)13-8-6-7-9-14(13)16(18)20-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3
- Isomeric Smiles
- CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C
- Cas Id
- 17851-53-5
- Ob Score
- 64.1060
- Mol Logp
- 3.4563
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
BUTYL ISOBUTYL PHTHALATE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Butyl Isobutyl Phthalate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Butyl isobutyl phthalate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butyl isobutyl phthalate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2-Benzenedicarboxylic acid, 1-butyl 2-(2-methylpropyl) ester
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Benzenedicarboxylic acid, 1-butyl 2-(2-methylpropyl) ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Benzenedicarboxylic acid, butyl 2-methylpropyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Benzenedicarboxylic acid, butyl 2-methylpropyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Butyl 2-isobutyl phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Butyl 2-isobutyl phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O-butyl 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O-butyl 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
17851-53-5
Role
alias
Source
HERB_v2
Preferred
No
Name
17851-53-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 241-802-2
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 241-802-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD11114531
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD11114531
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phthalic acid, butyl isobutyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Phthalic acid, butyl isobutyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZFJ3BJ8E4K
Role
alias
Source
HERB_v2
Preferred
No
Name
ZFJ3BJ8E4K
Role
alias
Source
itcmdb_public
Preferred
No
Name
1 , 2-Benzenedicarboxylic acid, butyl 2-methylpropyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1,2-Benzenedicarboxylic acid, 1-butyl 2-(2-methylpropyl) ester1,2-Benzenedicarboxylic acid, butyl 2-methylpropyl ester1-Butyl 2-isobutyl phthalate1-O-butyl 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate17851-53-5EINECS 241-802-2MFCD11114531Phthalic acid, butyl isobutyl esterZFJ3BJ8E4K1 , 2-Benzenedicarboxylic acid, butyl 2-methylpropyl ester
Cross References
Trusted external identifiers retained for this final record.
Cas
17851-53-5
Herb
HBIN019135HBIN000726
Npass
NPC76744
Tcmid
3294039226405804058142921
Tcmsp
MOL010080
Sym Map
SMIT11151
Tcm Id
60489592
Pub Chem
28813
Tcmbank
TCMBANKIN061206
Etcm Ingredient
BUTYL ISOBUTYL PHTHALATE
Itcmdb Generated
ITX-INGREDIENT-639358E4ED72
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H22O4/c1-4-5-10-19-15(17)13-8-6-7-9-14(13)16(18)20-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3
Mol Wt
278.348
Cas Id
17851-53-5
Smiles
CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C
Mol Log P
3.456300000000002
Version
v1,v2
In Ch Ikey
UVIVWIFUPKGWGF-UHFFFAOYSA-N
Ob Score
64.10664.10619496
Suppress
0
Num Hdonors
0
Drug Likeness
0.566
Num Hacceptors
4
Isomeric Smiles
CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C
Molecule Weight
278.38
Canonical Smiles
CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C
Herb Alias Names
17851-53-51-O-butyl 2-O-(2-methylpropyl) benzene-1,2-dicarboxylatePhthalic acid, butyl isobutyl ester1,2-Benzenedicarboxylic acid, butyl 2-methylpropyl esterZFJ3BJ8E4KEINECS 241-802-2MFCD111145311,2-Benzenedicarboxylic acid, 1-butyl 2-(2-methylpropyl) ester1-Butyl 2-isobutyl phthalate
Molecular Weight
278.150
Molecular Weight
278.34 g/mol
Molecular Formula
C16H22O4
Molecular Formula
C16H22O4
Molecular Formula
C16H22O4
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.566