NPs Basic Information

Name
Benzoic Acid
Molecular Formula C7H6O2
IUPAC Name*
benzoic acid
SMILES
C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKey
WPYMKLBDIGXBTP-UHFFFAOYSA-N
Synonyms
benzoic acid; 65-85-0; Dracylic acid; benzenecarboxylic acid; Carboxybenzene; Benzeneformic acid; phenylformic acid; Benzenemethanoic acid; Phenylcarboxylic acid; benzoate; Retardex; Benzoesaeure GK; Benzoesaeure GV; Retarder BA; Tenn-Plas; Acide benzoique; Salvo liquid; Solvo powder; Benzoesaeure; Benzoic acid, tech.; Unisept BZA; HA 1 (acid); Kyselina benzoova; Benzoic acid (natural); Benzoate (VAN); FEMA No. 2131; HA 1; Benzoesaeure [German]; Caswell No. 081; Diacylic acid; Oracylic acid; Acide benzoique [French]; Acido benzoico [Italian]; Benzenemethonic acid; Kyselina benzoova [Czech]; NSC 149; E 210; Vevovitall; CCRIS 1893; Diacylate; HSDB 704; Menno-florades; Benzoicum acidum; AI3-0310; Salvo, liquid; Solvo, powder; AI3-03710; phenyl formic acid; EPA Pesticide Chemical Code 009101; E210; CHEBI:30746; NSC-149; Aromatic carboxylic acid; MFCD00002398; 8SKN0B0MIM; Benzoic acid (e 210); INS NO.210; INS-210; Benzeneformate; Phenylformate; Benzenemethanoate; Phenylcarboxylate; Benzenecarboxylate; Benzoic acid 100 microg/mL in Acetone; DSSTox_CID_143; E-210; DSSTox_RID_75396; DSSTox_GSID_20143; Acido benzoico; Benzoic acid [USAN:JAN]; CAS-65-85-0; NSC7918; Benzoic acid (TN); Benzoic acid Natural; EINECS 200-618-2; UNII-8SKN0B0MIM; Benzoic acid [USP:JAN]; phenylcarboxy; Dracylate; benzoic aicd; benzoic-acid; bezoic acid; Aromatic acid; benzenecarboxylic; Salvo powder; Acidum benzoicum; benzoic- acid; Retarder BAX; 1gyx; 1kqb; Benzoic Acid USP; Sodium benzoic acid; Benzoic Acid,(S); Natural Benzoic Acid; BENZOICACID-D5; Benzoic acid-[13C7]; WLN: QVR; benzene-2-carboxylic acid; Benzoic Acid-[18O2]; BENZOIC ACID [II]; BENZOIC ACID [MI]; Benzoic acid, ACS reagent; bmse000300; CHEMBL541; Epitope ID:139965; EC 200-618-2; BENZOIC ACID [FCC]; BENZOIC ACID [JAN]; SCHEMBL1378; BENZOIC ACID [FHFI]; BENZOIC ACID [HSDB]; BENZOIC ACID [INCI]; SAMPL4, O1; Benzoic acid (JP17/USP); BENZOIC ACID [VANDF]; MLS002415717; BENZOIC ACID [MART.]; BIDD:ER0597; BENZOIC ACID [USP-RS]; BENZOIC ACID [WHO-DD]; BENZOIC ACID [WHO-IP]; Benzoic acid, AR, >=99%; Benzoic acid, LR, >=99%; NSC149; ZINC1011; BENZOICUM ACIDUM [HPUS]; DTXSID6020143; FEMA 2131; Benzoic acid (7CI,8CI,9CI); Benzoic acid, analytical standard; Benzoic acid, p.a., 99.5%; BENZOIC ACID [GREEN BOOK]; BDBM197302; Benzoic-2,3,4,5,6-d5 acid; HMS2092F18; HMS2267D03; HMS3652B03; Pharmakon1600-01503001; BENZOIC ACID [EP MONOGRAPH]; HY-N0216; Tox21_202403; Tox21_300180; BENZOIC ACID [USP MONOGRAPH]; NSC758203; s4161; STK301730; Benzoic acid, ReagentPlus(R), 99%; AKOS000119619; BS-3752; CCG-213088; DB03793; NSC-758203; ACIDUM BENZOICUM [WHO-IP LATIN]; Benzoic acid, >=99.5%, FCC, FG; Benzoic acid, ACS reagent, >=99.5%; NCGC00091886-01; NCGC00091886-02; NCGC00091886-03; NCGC00254112-01; NCGC00259952-01; TIAPROFENIC ACID IMPURITY D [EP]; Benzoic acid, USP, 99.5-100.5%; BP-30148; SMR001252220; SY009192; Benzoic acid, tested according to Ph.Eur.; SBI-0206720.P001; Benzoic acid, SAJ first grade, >=99.5%; DB-029471; B0062; B2635; CS-0008257; FT-0622705; FT-0662569; FT-0662570; FT-0770591; SW219833-1; Benzoic acid, natural, >=99.5%, FCC, FG; Benzoic acid, SAJ special grade, >=99.5%; Benzoic acid, Vetec(TM) reagent grade, 98%; EN300-18007; Benzoic acid, meets USP testing specifications; Benzoic acid, purified by sublimation, >=99%; C00180; C00539; D00038; D85168; MEFENAMIC ACID IMPURITY D [EP IMPURITY]; AB00949635_05; AB00949635_06; Benzoic Acid 2000 microg/mL in Dichloromethane; A835250; A934445; Benzoic Acid Zone Refined (number of passes:20); Q191700; SR-05000001919; Benzoic acid, puriss. p.a., ACS reagent, 99.9%; SR-05000001919-1; 0BE368DC-6DE6-4927-AECF-E4BB2968A4A0; GLYCOPYRRONIUM BROMIDE IMPURITY D [EP IMPURITY]; Melting point standard 121-123C, analytical standard; METRONIDAZOLE BENZOATE IMPURITY C [EP IMPURITY]; Z57127480; F2191-0092; HYDROUS BENZOYL PEROXIDE IMPURITY B [EP IMPURITY]; Benzoic acid, NIST(R) SRM(R) 39j, calorimetric standard; Benzoic acid, Standard for quantitative NMR, TraceCERT(R); METHYLAMINOLEVULINATE HYDROCHLORIDE IMPURITY I [EP]; Benzoic acid, European Pharmacopoeia (EP) Reference Standard; Mettler-Toledo Calibration substance ME 18555, Benzoic acid; Benzoic acid, for calorimetrical determination (approx. 26460 J/g); Benzoic acid, United States Pharmacopeia (USP) Reference Standard; SS Benzoic Acid, 2000 mug/mL in dichloromethane, analytical standard; Benzoic acid, Pharmaceutical Secondary Standard; Certified Reference Material; Benzoic acid, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.9% (alkalimetric); 14322-82-8; B A; Benzoic acid, certified reference material for titrimetry, certified by BAM according to ISO 17025, >=99.5%; Benzoic acid, meets analytical specification of Ph. Eur., BP, USP, FCC, E210, 99.5-100.5% (alkalimetric); Mettler-Toledo Calibration substance ME 18555, Benzoic acid, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC); ScavengePore(TM) benzoic acid, macroporous, 40-70 mesh, extent of labeling: 0.5-1.5 mmol per g loading
CAS 65-85-0
PubChem CID 243
ChEMBL ID CHEMBL541
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Benzoic acids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 122.12 ALogp: 1.9
HBD: 1 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 1
Heavy Atoms: 9 QED Weighted: 0.617

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.942 MDCK Permeability: 0.00001960
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.436 Plasma Protein Binding (PPB): 58.28%
Volume Distribution (VD): 0.208 Fu: 31.66%

ADMET: Metabolism

CYP1A2-inhibitor: 0.057 CYP1A2-substrate: 0.082
CYP2C19-inhibitor: 0.031 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.037 CYP2C9-substrate: 0.078
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.089
CYP3A4-inhibitor: 0.013 CYP3A4-substrate: 0.086

ADMET: Excretion

Clearance (CL): 3.574 Half-life (T1/2): 0.909

ADMET: Toxicity

hERG Blockers: 0.052 Human Hepatotoxicity (H-HT): 0.473
Drug-inuced Liver Injury (DILI): 0.844 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.177 Maximum Recommended Daily Dose: 0.005
Skin Sensitization: 0.291 Carcinogencity: 0.026
Eye Corrosion: 0.372 Eye Irritation: 0.996
Respiratory Toxicity: 0.233
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000076 0.667 D0X9RY 0.667
ENC000192 0.667 D01ZJK 0.514
ENC000174 0.606 D0R1CR 0.487
ENC000651 0.571 D07HBX 0.486
ENC000054 0.559 D06NVJ 0.471
ENC000175 0.556 D05OIS 0.455
ENC001091 0.514 D0B7OD 0.435
ENC001914 0.514 D0S7VO 0.415
ENC000004 0.514 D0GY5Z 0.395
ENC000052 0.500 D0P2GK 0.395
*Note: the compound similarity was calculated by RDKIT.