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CAS 14899-31-1 3-Phosphonobenzoic Acid molecular structure lightbox
CAS RN: 14899-31-1

3-Phosphonobenzoic Acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260523 100mg In stock Shanghai, Shandong Inquiry
  • Product code: ICTP2458
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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14899-31-1 / 3-phosphonobenzoic acid

Standard CAS: 14899-31-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14899-31-1
Multi CAS
No
Molecular Formula
C7H7O5P
Molecular Weight
202.100000
Exact Mass
202.003110
SMILES
C1=CC(=CC(=C1)P(=O)(O)O)C(=O)O
InChI
InChI=1S/C7H7O5P/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)
InChIKey
ZKKXCRILZNBJJM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
3
Molar refractivity
45.08
TPSA
94.83

LogP / Solubility

WLOGP
0.19
MLOGP
0.17
XLogP3
-0.5
Consensus LogP
-0.05
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.37
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H290 (100%): May be corrosive to metals [Warning Corrosive to Metals] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, and P501

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