IngredientID 9045

Abiol

C8H8O3

Relationship Network

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Herb: 12Ingredient: 1Target: 12Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9045
Core Entity Id: 13220
Source Entity Count: 1
Preferred Name: Abiol
Name En
Pubchem Id: 7456
Smiles Canonical: COC(=O)C1=CC=C(C=C1)O
Molecular Formula: C8H8O3
Molecular Weight: 152.1490
Inchikey: LXCFILQKKLGQFO-UHFFFAOYSA-N
Inchi: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
Isomeric Smiles: COC(=O)C1=CC=C(C=C1)O
Cas Id: 99-76-3
Ob Score: 5.9370
Mol Logp: 1.1788
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 1
Drug Likeness: 0.6140
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Abiol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Abiol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Abiol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Abiol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Abiol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

4-(Methoxycarbonyl)phenol

Role

alias

Source

TCMBank

Preferred

Name

4-10-00-00360 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

4-HYDROXY-BENZOIC ACID METHYL ESTER

Role

alias

Source

TCMBank

Preferred

Name

47889_SUPELCO

Role

alias

Source

TCMBank

Preferred

Name

54750_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

54752_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

99-76-3

Role

alias

Source

itcmdb_public

Preferred

Name

99-76-3

Role

alias

Source

TCMBank

Preferred

Name

99-76-3

Role

alias

Source

HERB_v2

Preferred

Name

AI3-01336

Role

alias

Source

TCMBank

Preferred

Name

AIDS209944

Role

alias

Source

TCMBank

Preferred

Name

Aseptoform

Role

alias

Source

TCMBank

Preferred

Name

BENZOIC ACID,4-HYDROXY,METHYL ESTER

Role

alias

Source

TCMBank

Preferred

Name

BRN 0509801

Role

alias

Source

TCMBank

Preferred

Name

Benzoic acid, p-hydroxy-, methyl ester

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 3946

Role

alias

Source

TCMBank

Preferred

Name

Caswell No. 573PP

Role

alias

Source

TCMBank

Preferred

Name

D01400

Role

alias

Source

TCMBank

Preferred

Name

EINECS 202-785-7

Role

alias

Source

TCMBank

Preferred

Name

EPA Pesticide Chemical Code 061201

Role

alias

Source

TCMBank

Preferred

Name

FEMA No. 2710

Role

alias

Source

TCMBank

Preferred

Name

FEMA Number 2710

Role

alias

Source

TCMBank

Preferred

Name

H3647_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

H6654_SIAL

Role

alias

Source

TCMBank

Preferred

Name

HSDB 1184

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H

Role

alias

Source

TCMBank

Preferred

Name

M8911_SIAL

Role

alias

Source

TCMBank

Preferred

Name

METHYLPARABEN

Role

alias

Source

HERB_v2

Preferred

Name

METHYLPARABEN

Role

alias

Source

itcmdb_public

Preferred

Name

Maseptol

Role

alias

Source

HERB_v2

Preferred

Name

Maseptol

Role

alias

Source

TCMBank

Preferred

Name

Maseptol

Role

alias

Source

itcmdb_public

Preferred

Name

Metaben

Role

alias

Source

TCMBank

Preferred

Name

Methaben

Role

alias

Source

TCMBank

Preferred

Name

Methyl 4-hydroxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

Methyl 4-hydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

Methyl 4-hydroxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl Butex

Role

alias

Source

TCMBank

Preferred

Name

Methyl Parasept

Role

alias

Source

TCMBank

Preferred

Name

Methyl chemosept

Role

alias

Source

TCMBank

Preferred

Name

Methyl ester of p-hydroxybenzoic acid

Role

alias

Source

TCMBank

Preferred

Name

Methyl p-hydroxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

Methyl p-hydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

Methyl p-hydroxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl p-oxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

Methyl parahydroxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

Methyl parahydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

Methyl parahydroxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl parahydroxybenzoate (JP15)

Role

alias

Source

TCMBank

Preferred

Name

Methyl parahydroxybenzoate (TN)

Role

alias

Source

TCMBank

Preferred

Name

Methylben

Role

alias

Source

TCMBank

Preferred

Name

Methylester kyseliny p-hydroxybenzoove [Czech]

Role

alias

Source

TCMBank

Preferred

Name

Methylparaben

Role

alias

Source

TCMBank

Preferred

Name

Methylparaben (NF)

Role

alias

Source

TCMBank

Preferred

Name

Methylparaben (TN)

Role

alias

Source

TCMBank

Preferred

Name

Methylparaben [USAN]

Role

alias

Source

TCMBank

Preferred

Name

Metoxyde

Role

alias

Source

TCMBank

Preferred

Name

Moldex

Role

alias

Source

HERB_v2

Preferred

Name

Moldex

Role

alias

Source

TCMBank

Preferred

Name

Moldex

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00159376-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00159376-03

Role

alias

Source

TCMBank

Preferred

Name

NSC3827

Role

alias

Source

TCMBank

Preferred

Name

NSC406127

Role

alias

Source

TCMBank

Preferred

Name

Nipagin

Role

alias

Source

HERB_v2

Preferred

Name

Nipagin

Role

alias

Source

TCMBank

Preferred

Name

Nipagin

Role

alias

Source

itcmdb_public

Preferred

Name

Nipagin M

Role

alias

Source

TCMBank

Preferred

Name

Paridol

Role

alias

Source

TCMBank

Preferred

Name

Preserval

Role

alias

Source

TCMBank

Preferred

Name

Preserval M

Role

alias

Source

TCMBank

Preferred

Name

ST5214511

Role

alias

Source

TCMBank

Preferred

Name

Septos

Role

alias

Source

TCMBank

Preferred

Name

Solbrol

Role

alias

Source

TCMBank

Preferred

Name

Solbrol M

Role

alias

Source

TCMBank

Preferred

Name

Tegosept M

Role

alias

Source

HERB_v2

Preferred

Name

Tegosept M

Role

alias

Source

TCMBank

Preferred

Name

Tegosept M

Role

alias

Source

itcmdb_public

Preferred

Name

W271004_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

WLN: QR DVO1

Role

alias

Source

TCMBank

Preferred

Name

ZINC00001712

Role

alias

Source

TCMBank

Preferred

Name

component of Heb-Cort MC

Role

alias

Source

TCMBank

Preferred

Name

p-Carbomethoxyphenol

Role

alias

Source

TCMBank

Preferred

Name

p-Hydroxybenzoic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

p-Hydroxybenzoic methyl ester

Role

alias

Source

TCMBank

Preferred

Name

p-Methoxycarbonylphenol

Role

alias

Source

TCMBank

Preferred

Name

p-Oxybenzoesauremethylester [German]

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

4-(Methoxycarbonyl)phenol4-10-00-00360 (Beilstein Handbook Reference)4-HYDROXY-BENZOIC ACID METHYL ESTER47889_SUPELCO54750_FLUKA54752_FLUKA99-76-3AI3-01336AIDS209944AseptoformBENZOIC ACID,4-HYDROXY,METHYL ESTERBRN 0509801Benzoic acid, p-hydroxy-, methyl esterCCRIS 3946Caswell No. 573PPD01400EINECS 202-785-7EPA Pesticide Chemical Code 061201FEMA No. 2710FEMA Number 2710H3647_SIGMAH6654_SIALHSDB 1184InChI=1/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1HM8911_SIALMETHYLPARABENMaseptolMetabenMethabenMethyl 4-hydroxybenzoateMethyl ButexMethyl ParaseptMethyl chemoseptMethyl ester of p-hydroxybenzoic acidMethyl p-hydroxybenzoateMethyl p-oxybenzoateMethyl parahydroxybenzoateMethyl parahydroxybenzoate (JP15)Methyl parahydroxybenzoate (TN)MethylbenMethylester kyseliny p-hydroxybenzoove [Czech]Methylparaben (NF)Methylparaben (TN)Methylparaben [USAN]MetoxydeMoldexNCGC00159376-02NCGC00159376-03NSC3827NSC406127NipaginNipagin MParidolPreservalPreserval MST5214511SeptosSolbrolSolbrol MTegosept MW271004_ALDRICHWLN: QR DVO1ZINC00001712component of Heb-Cort MCp-Carbomethoxyphenolp-Hydroxybenzoic acid methyl esterp-Hydroxybenzoic methyl esterp-Methoxycarbonylphenolp-Oxybenzoesauremethylester [German]

Cross References

Trusted external identifiers retained for this final record.

Cas

99-76-3

Herb

HBIN014228

Npass

NPC131192

Tcmid

14644333133358335043

Tcmsp

MOL004348

Sym Map

SMIT06283

Tcm Id

20149

Pub Chem

7456

Tcmbank

TCMBANKIN061403

Etcm Ingredient

Abiol

Itcmdb Generated

ITX-INGREDIENT-0EA8D2E93439

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3

Mol Wt

152.149

Cas Id

99-76-3

Smiles

COC(=O)C1=CC=C(C=C1)O

Mol Log P

1.1788

Version

v1,v2

In Ch Ikey

LXCFILQKKLGQFO-UHFFFAOYSA-N

Ob Score

5.9375.9371635.937163379

Suppress

Num Hdonors

Drug Likeness

0.614

Num Hacceptors

Isomeric Smiles

COC(=O)C1=CC=C(C=C1)O

Molecule Weight

152.16

Canonical Smiles

COC(=O)C1=CC=C(C=C1)O

Herb Alias Names

Methyl 4-hydroxybenzoateMETHYLPARABEN99-76-3Methyl parabenMethyl p-hydroxybenzoateNipaginMethyl parahydroxybenzoateTegosept MMoldexMaseptol

Molecular Weight

152.050

Molecular Weight

152.15 g/mol

Molecular Formula

C8H8O3

Molecular Formula

C8H8O3

Molecular Formula

C8H8O3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.012

Quantitative Estimate Of Drug Likeness（Qed）

0.614