IngredientID 36791

Wln: t5oj bvo1

C6H6O3

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Herb: 4Ingredient: 1Target: 4Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36791
Core Entity Id: 44091
Source Entity Count: 1
Preferred Name: Wln: t5oj bvo1
Name En
Pubchem Id: 11902
Smiles Canonical: COC(=O)C1=CC=CO1
Molecular Formula: C6H6O3
Molecular Weight: 126.1110
Inchikey: HDJLSECJEQSPKW-UHFFFAOYSA-N
Inchi: InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
Isomeric Smiles: COC(=O)C1=CC=CO1
Cas Id: 611-13-2
Ob Score: 49.4060
Mol Logp: 1.0662
Num H Donors: 0
Num H Acceptors: 3
Num Rotatable Bonds: 1
Drug Likeness: 0.5280
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Wln: T5Oj Bvo1

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

WLN: T5OJ BVO1

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Wln: T5Oj Bvo1

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Wln: t5oj bvo1

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Wln: t5oj bvo1

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

129852_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

2-(Methoxycarbonyl)furan

Role

alias

Source

HERB_v2

Preferred

Name

2-(Methoxycarbonyl)furan

Role

alias

Source

itcmdb_public

Preferred

Name

2-(Methoxycarbonyl)furan

Role

alias

Source

TCMBank

Preferred

Name

2-Furancarboxylic acid, methyl ester

Role

alias

Source

TCMBank

Preferred

Name

2-Furancarboxylic acid, methyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

2-Furancarboxylic acid, methyl ester

Role

alias

Source

HERB_v2

Preferred

Name

2-Furoic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

48050_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

5-18-06-00103 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

611-13-2

Role

alias

Source

itcmdb_public

Preferred

Name

611-13-2

Role

alias

Source

HERB_v2

Preferred

Name

611-13-2

Role

alias

Source

TCMBank

Preferred

Name

AI3-23585

Role

alias

Source

TCMBank

Preferred

Name

AIDS018154

Role

alias

Source

TCMBank

Preferred

Name

BRN 0111110

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 2158

Role

alias

Source

TCMBank

Preferred

Name

EINECS 210-254-6

Role

alias

Source

TCMBank

Preferred

Name

FEMA No. 2703

Role

alias

Source

TCMBank

Preferred

Name

Furoic acid, methyl ester

Role

alias

Source

TCMBank

Preferred

Name

METHYL FUROATE

Role

alias

Source

itcmdb_public

Preferred

Name

METHYL FUROATE

Role

alias

Source

HERB_v2

Preferred

Name

METHYL-2-FUROATE

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl 2-furancarboxylate

Role

alias

Source

TCMBank

Preferred

Name

Methyl 2-furancarboxylate

Role

alias

Source

HERB_v2

Preferred

Name

Methyl 2-furancarboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl 2-furoate

Role

alias

Source

HERB_v2

Preferred

Name

Methyl 2-furoate

Role

alias

Source

TCMBank

Preferred

Name

Methyl 2-furylcarboxylate

Role

alias

Source

TCMBank

Preferred

Name

Methyl furan-2-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl furan-2-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

Methyl furoate

Role

alias

Source

TCMBank

Preferred

Name

Methyl pyromucate

Role

alias

Source

TCMBank

Preferred

Name

Methyl pyromucate

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl pyromucate

Role

alias

Source

HERB_v2

Preferred

Name

NSC 35551

Role

alias

Source

TCMBank

Preferred

Name

Pyromucic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

Pyromucic acid methyl ester

Role

alias

Source

HERB_v2

Preferred

Name

Pyromucic acid methyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

W270318_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

ZINC00388192

Role

alias

Source

TCMBank

Preferred

Name

furan-2-carboxylic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

methyl furan-2-carboxylate

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

129852_ALDRICH2-(Methoxycarbonyl)furan2-Furancarboxylic acid, methyl ester2-Furoic acid methyl ester48050_FLUKA5-18-06-00103 (Beilstein Handbook Reference)611-13-2AI3-23585AIDS018154BRN 0111110CCRIS 2158EINECS 210-254-6FEMA No. 2703Furoic acid, methyl esterMETHYL FUROATEMETHYL-2-FUROATEMethyl 2-furancarboxylateMethyl 2-furoateMethyl 2-furylcarboxylateMethyl furan-2-carboxylateMethyl pyromucateNSC 35551Pyromucic acid methyl esterW270318_ALDRICHZINC00388192furan-2-carboxylic acid methyl ester

Cross References

Trusted external identifiers retained for this final record.

Cas

611-13-2

Herb

HBIN048362

Tcmsp

MOL002167

Sym Map

SMIT04464

Pub Chem

11902

Tcmbank

TCMBANKIN013728

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3

Mol Wt

126.111

Cas Id

611-13-2

Smiles

COC(=O)C1=CC=CO1

Mol Log P

1.0662

Version

v1,v2

In Ch Ikey

HDJLSECJEQSPKW-UHFFFAOYSA-N

Ob Score

49.40649.4060348149.406035

Suppress

Num Hdonors

Drug Likeness

0.528

Num Hacceptors

Isomeric Smiles

COC(=O)C1=CC=CO1

Molecule Weight

126.12

Canonical Smiles

COC(=O)C1=CC=CO1

Herb Alias Names

Methyl 2-furoate611-13-2Methyl furan-2-carboxylateMethyl pyromucateMethyl 2-furancarboxylateMETHYL FUROATE2-Furancarboxylic acid, methyl esterMETHYL-2-FUROATE2-(Methoxycarbonyl)furanPyromucic acid methyl ester

Molecular Weight

126.11

Molecular Formula

C6H6O3

Molecular Formula

C6H6O3

Num Rotatable Bonds