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1,2,3-Propanetricarboxylic acid

1,2,3-Propanetricarboxylic acid structure

CAS No:
99-14-9
Formula:
C6H8O6
Chemical Name:
1,2,3-Propanetricarboxylic acid
Synonyms:
1,2,3-Propanetricarboxylic acid;Tricarballylic acid;Carballylic acid;β-Carboxyglutaric acid;1,2,3-Tricarboxypropane;3-Carboxyglutaric acid;NSC 2347;AI-942/42301799;Rikacid TCR 100;850848-65-6;854811-52-2
Categories:
Cosmetic Ingredient > Buffering

Description

Tricarballylic acid, a conjugate acid of a tricarballylate, is a competitive inhibitor of the enzyme aconitate hydratase (aconitase; EC 4.2.1.3) with a Ki value of 0.52 mM[1].

Solid

Tricarballylic acid is a tricarboxylic acid that is glutaric acid in which one of the beta-hydrogens is substituted by a carboxy group. It is a conjugate acid of a tricarballylate.

1,2,3-Propanetricarboxylic acid Basic Attributes

Molecular Weight：

176.124

Exact Mass：

176.12

EC Number：

202-733-3

UNII：

RA5QH2J020

NSC Number：

2347

DSSTox ID：

DTXSID8059186

HScode：

2917190090

Characteristics

PSA：

112

XLogP3：

-1.2

Appearance：

Solid

Density：

1.6±0.1 g/cm3

Melting Point：

166 °C

Boiling Point：

266.43°C.@760.00mmHg(est)

Flash Point：

129.2±18.3 °C

Refractive Index：

1.529

Water Solubility：

H2O: 50 mg/mL, clear

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S26-S36

Marks：

Xi: Irritant;

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 222 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

propane-1,2,3-tricarboxylate

1,2,3-Propanetricarboxylic acid Use and Manufacturing

Manufacturing Info：

1,2,3-Propanetricarboxylic acid: ACTIVE

Computed Properties

Molecular Weight:176.12
XLogP3:-1.2
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:5
Exact Mass:176.03208797
Monoisotopic Mass:176.03208797
Topological Polar Surface Area:112
Heavy Atom Count:12
Complexity:192
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 99-14-9

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Guide of 1,2,3-Propanetricarboxylic acid

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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1,2,3-Propanetricarboxylic acid

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