Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12748
- Core Entity Id
- 17341
- Source Entity Count
- 1
- Preferred Name
- Bis(2-ethyl-hexyl)-phthalate
- Name En
- Pubchem Id
- 8343
- Smiles Canonical
- CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
- Molecular Formula
- C24H38O4
- Molecular Weight
- 390.5640
- Inchikey
- BJQHLKABXJIVAM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
- Isomeric Smiles
- CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
- Cas Id
- Ob Score
- Mol Logp
- 6.4330
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.3430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bis(2-ethyl-hexyl)-phthalate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bis(2-ethyl-hexyl)-phthalate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bis(2-ethyl-hexyl)-phthalate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bis-2-Ethyl-Hexyl-Phthalate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bis-2-ethyl-hexyl-phthalate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
肉苁蓉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ROU CONG RONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Desertliving Cistanche
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
117-81-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
117-81-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Ethylhexyl phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ethylhexyl phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
BIS(2-ETHYLHEXYL)PHTHALATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bis(2-ethylhexyl) phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
DEHP
Role
alias
Source
itcmdb_public
Preferred
No
Name
DEHP
Role
alias
Source
HERB_v2
Preferred
No
Name
Di(2-ethylhexyl)phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Di(2-ethylhexyl)phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Di-sec-octyl phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Di-sec-octyl phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diethylhexyl phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diethylhexyl phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Octyl phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Octyl phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Di(2-ethylhexyl)phthalate;Ethylhexyl phthalate;phthalic acid bis-(2-ethyl-hexyl)ester;bis(2-ethyl-hexyl)-phthalate;Octoil
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Bis-2-Ethyl-Hexyl-Phthalate肉苁蓉ROU CONG RONGDesertliving Cistanche117-81-72-Ethylhexyl phthalateBIS(2-ETHYLHEXYL)PHTHALATEBis(2-ethylhexyl) phthalateDEHPDi(2-ethylhexyl)phthalateDi-sec-octyl phthalateDiethylhexyl phthalateOctyl phthalateDi(2-ethylhexyl)phthalate;Ethylhexyl phthalate;phthalic acid bis-(2-ethyl-hexyl)ester;bis(2-ethyl-hexyl)-phthalate;Octoil
Cross References
Trusted external identifiers retained for this final record.
Hit
C1191
Herb
HBIN018552HBIN023544HBIN025928HBIN037806HBIN039650
Npass
NPC305912
Tcmid
244936036375983927033511
Sym Map
SMIT14488
Tcm Id
21024
Pub Chem
8343
Tcmbank
TCMBANKIN036928TCMBANKIN060811
Etcm Ingredient
Bis(2-ethyl-hexyl)-phthalateBis-2-ethyl-hexyl-phthalate
Itcmdb Generated
ITX-INGREDIENT-2FBBCF3EA43BITX-INGREDIENT-7507E41D8BDDITX-INGREDIENT-F27980538D1B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
Mol Wt
390.5640000000003
Smiles
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
Mol Log P
6.433000000000007
Version
v1,v2
In Ch Ikey
BJQHLKABXJIVAM-UHFFFAOYSA-N
Suppress
0
Tcm Name
肉苁蓉
Tcm Name2
ROU CONG RONG
Mol2 Path
/TCM_database/2007_3d_all/02449.mol2
Reference
2, 616
Num Hdonors
0
Tcm Name En
Desertliving Cistanche
Drug Likeness
0.343
Num Hacceptors
4
Isomeric Smiles
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
Canonical Smiles
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
Herb Alias Names
Bis(2-ethylhexyl) phthalate117-81-7DEHPDi(2-ethylhexyl)phthalateDi(2-ethylhexyl) phthalateBIS(2-ETHYLHEXYL)PHTHALATEDiethylhexyl phthalate2-Ethylhexyl phthalateDi-sec-octyl phthalateOctyl phthalate
Molecular Weight
390.280
Molecular Weight
390.6 g/mol
Molecule Formula
C24H38O4
Molecular Formula
C24H38O4
Molecular Formula
C24H38O4
Molecular Formula
C24H38O4
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.1610.196
Quantitative Estimate Of Drug Likeness（Qed）
0.343