Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18702
- Core Entity Id
- 23966
- Source Entity Count
- 1
- Preferred Name
- Ethyl chlorohematommate
- Name En
- Pubchem Id
- 6426723
- Smiles Canonical
- CCOC(=O)C1=C(C(=C(C(=C1O)C=O)O)Cl)C
- Molecular Formula
- C11H11ClO5
- Molecular Weight
- 258.6570
- Inchikey
- QWBSIYICLWCIDS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H11ClO5/c1-3-17-11(16)7-5(2)8(12)10(15)6(4-13)9(7)14/h4,14-15H,3H2,1-2H3
- Isomeric Smiles
- CCOC(=O)C1=C(C(=C(C(=C1O)C=O)O)Cl)C
- Cas Id
- Ob Score
- Mol Logp
- 2.0488
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethyl chlorohematommate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl chlorohematommate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ethyl chlorohematommate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
57857-81-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
57857-81-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 3-chloro-5-formyl-4,6-dihydroxy-2-methyl-, ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 3-chloro-5-formyl-4,6-dihydroxy-2-methyl-, ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50423785
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50423785
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl 3-chloro-5-formyl-4,6-dihydroxy-2-methylbenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl 3-chloro-5-formyl-4,6-dihydroxy-2-methylbenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
QWBSIYICLWCIDS-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
QWBSIYICLWCIDS-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
57857-81-5Benzoic acid, 3-chloro-5-formyl-4,6-dihydroxy-2-methyl-, ethyl esterDTXSID50423785Ethyl 3-chloro-5-formyl-4,6-dihydroxy-2-methylbenzoateQWBSIYICLWCIDS-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025902
Npass
NPC228957
Tcmid
38679
Pub Chem
6426723
Tcmbank
TCMBANKIN016038
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H11ClO5/c1-3-17-11(16)7-5(2)8(12)10(15)6(4-13)9(7)14/h4,14-15H,3H2,1-2H3
Mol Wt
258.657
Smiles
CCOC(=O)C1=C(C(=C(C(=C1O)C=O)O)Cl)C
Mol Log P
2.04882
In Ch Ikey
QWBSIYICLWCIDS-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.64
Num Hacceptors
5
Isomeric Smiles
CCOC(=O)C1=C(C(=C(C(=C1O)C=O)O)Cl)C
Canonical Smiles
CCOC(=O)C1=C(C(=C(C(=C1O)C=O)O)Cl)C
Herb Alias Names
Benzoic acid, 3-chloro-5-formyl-4,6-dihydroxy-2-methyl-, ethyl ester57857-81-5DTXSID50423785QWBSIYICLWCIDS-UHFFFAOYSA-NEthyl 3-chloro-5-formyl-4,6-dihydroxy-2-methylbenzoate
Molecular Weight
258.65 g/mol
Molecular Formula
C11H11ClO5
Molecular Formula
C11H11ClO5
Num Rotatable Bonds
3