Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26588
- Core Entity Id
- 32742
- Source Entity Count
- 1
- Preferred Name
- Mono-2-ethylhexyl phthalate
- Name En
- Pubchem Id
- 20393
- Smiles Canonical
- CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O
- Molecular Formula
- C16H22O4
- Molecular Weight
- 278.3480
- Inchikey
- DJDSLBVSSOQSLW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)
- Isomeric Smiles
- CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.7580
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.7350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mono-2-ethylhexyl Phthalate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mono-2-ethylhexyl phthalate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mono-2-ethylhexyl phthalate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Ethylhexyl hydrogen phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ethylhexyl hydrogen phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
4376-20-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4376-20-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mehp
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mehp
Role
alias
Source
HERB_v2
Preferred
No
Name
Mono(2-ethylhexyl) phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Mono(2-ethylhexyl)phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Monoethylhexyl phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Monoethylhexyl phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
PHTHALIC ACID MONO-2-ETHYLHEXYL ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
PHTHALIC ACID MONO-2-ETHYLHEXYL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid2-Ethylhexyl hydrogen phthalate4376-20-9MehpMono(2-ethylhexyl) phthalateMono(2-ethylhexyl)phthalateMonoethylhexyl phthalatePHTHALIC ACID MONO-2-ETHYLHEXYL ESTER
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035667
Npass
NPC153053
Tcmid
33713
Pub Chem
20393
Tcmbank
TCMBANKIN033641
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)
Mol Wt
278.348
Smiles
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O
Mol Log P
3.758000000000003
In Ch Ikey
DJDSLBVSSOQSLW-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.735
Num Hacceptors
3
Isomeric Smiles
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O
Canonical Smiles
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O
Herb Alias Names
4376-20-92-(((2-Ethylhexyl)oxy)carbonyl)benzoic acidMehpMono(2-ethylhexyl) phthalate2-Ethylhexyl hydrogen phthalateMono(2-ethylhexyl)phthalatePHTHALIC ACID MONO-2-ETHYLHEXYL ESTERMono-(2-ethylhexyl)phthalateMonoethylhexyl phthalate
Molecular Weight
278.34 g/mol
Molecular Formula
C16H22O4
Molecular Formula
C16H22O4
Num Rotatable Bonds
8