Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16958
- Core Entity Id
- 22018
- Source Entity Count
- 1
- Preferred Name
- Disoctylphthalate
- Name En
- Pubchem Id
- 45489598
- Smiles Canonical
- CCCCCCC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)CCCCCC
- Molecular Formula
- C24H38O4
- Molecular Weight
- 390.5640
- Inchikey
- RLRMXWDXPLINPJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H38O4/c1-5-7-9-11-15-19(3)27-23(25)21-17-13-14-18-22(21)24(26)28-20(4)16-12-10-8-6-2/h13-14,17-20H,5-12,15-16H2,1-4H3
- Isomeric Smiles
- CCCCCCC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)CCCCCC
- Cas Id
- Ob Score
- Mol Logp
- 6.7180
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.2610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dicapryl Phthalate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dicapryl Phthalate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dicapryl phthalate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dicapryl phthalate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dicapryl phthalate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Disoctylphthalate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Disoctylphthalate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dicapryl phthalate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
disoctylphthalate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sanchi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
131-15-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
131-15-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Bis(1-methylheptyl) phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bis(1-methylheptyl) phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Bis(2-octyl)phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bis(2-octyl)phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Capryl o-phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Capryl o-phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Di(2-octyl) phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Di(2-octyl) phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dicapryl phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Dicapryl phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Disecoctyl phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Disecoctyl phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Genomoll 100
Role
alias
Source
itcmdb_public
Preferred
No
Name
Genomoll 100
Role
alias
Source
HERB_v2
Preferred
No
Name
Jsp001875
Role
alias
Source
SymMap_v2
Preferred
No
Name
Jsp001875
Role
alias
Source
TCMBank
Preferred
No
Name
Monoplex DCP
Role
alias
Source
HERB_v2
Preferred
No
Name
Monoplex DCP
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL167309
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL167309
Role
alias
Source
TCMBank
Preferred
No
Name
dioctan-2-yl benzene-1,2-dicarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
dioctan-2-yl benzene-1,2-dicarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Dicapryl Phthalate三七SAN QISanchi131-15-7Bis(1-methylheptyl) phthalateBis(2-octyl)phthalateCapryl o-phthalateDi(2-octyl) phthalateDisecoctyl phthalateGenomoll 100Jsp001875Monoplex DCPSCHEMBL167309dioctan-2-yl benzene-1,2-dicarboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023638HBIN024249
Npass
NPC81065
Tcmid
5415
Sym Map
SMIT15028
Tcm Id
246114830
Pub Chem
454895988558
Tcmbank
TCMBANKIN004971TCMBANKIN015763TCMBANKIN053824
Etcm Ingredient
Dicapryl phthalate
Itcmdb Generated
ITX-INGREDIENT-2571239EF921ITX-INGREDIENT-B22F06385E3F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H38O4/c1-5-7-9-11-15-19(3)27-23(25)21-17-13-14-18-22(21)24(26)28-20(4)16-12-10-8-6-2/h13-14,17-20H,5-12,15-16H2,1-4H3
Mol Wt
390.5640000000003
Smiles
CCCCCCC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)CCCCCCCCCCCCCC.CCCCCCCC.C1=CC=C(C(=C1)C(=O)O)C(=O)Oc1([H])c([H])c(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(
[H])([H])[H])c([H])c1[H]
Mol Log P
6.718000000000007
Version
v1,v2
In Ch Ikey
RLRMXWDXPLINPJ-UHFFFAOYSA-N
Suppress
0
Tcm Name
三七
Tcm Name2
SAN QI
Mol2 Path
/TCM_database/2003_3d_all/2259.mol2
Reference
2
Num Hdonors
0
Tcm Name En
Sanchi
Drug Likeness
0.261
Num Hacceptors
4
Isomeric Smiles
CCCCCCC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)CCCCCC
Canonical Smiles
CCCCCCC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)CCCCCC
Herb Alias Names
131-15-7Disecoctyl phthalateBis(1-methylheptyl) phthalateGenomoll 100Monoplex DCPCapryl o-phthalateBis(2-octyl)phthalateDi(2-octyl) phthalatedioctan-2-yl benzene-1,2-dicarboxylate
Molecular Weight
394.310
Molecular Weight
390.6 g/mol394.6 g/mol
Molecule Formula
C24H38O4
Molecular Formula
C24H42O4
Molecular Formula
C24H38O4C24H42O4
Molecular Formula
C24H38O4
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.025
Quantitative Estimate Of Drug Likeness（Qed）
0.481