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Tetradecanedioic acid

Tetradecanedioic acid structure

CAS No:
821-38-5
Formula:
C14H26O4
Chemical Name:
Tetradecanedioic acid
Synonyms:
Tetradecanedioic acid;1,12-Dodecanedicarboxylic acid;1,14-Tetradecanedioic acid;DCA 14;NSC 9504;1,12-Dicarboxydodecane;Emerox 114;1809555-25-6
Categories:
Chemical Reagents > Organic Reagents

Description

Tetradecanedioic acid is an endogenous metabolite and belongs to the class of organic compounds known as long-chain fatty acids. Tetradecanedioic acid can act as a candidate biomarker for organic anion-transporting polypeptide mediated drug-drug interactions [1].

Solid

Tetradecanedioic acid is an alpha,omega-dicarboxylic acid that is tetradecane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as a human metabolite. It is an alpha,omega-dicarboxylic acid and a lipid. It is a conjugate acid of a tetradecanedioate(2-). It derives from a hydride of a tetradecane.

Tetradecanedioic acid Basic Attributes

Molecular Weight：

258.354

Exact Mass：

258.35

EC Number：

212-476-9

UNII：

UEC3AC47H1

NSC Number：

9504

DSSTox ID：

DTXSID5061166

HScode：

2917190090

Characteristics

PSA：

74.60000

XLogP3：

4.3

Appearance：

Solid

Density：

1.0±0.1 g/cm3

Melting Point：

127 °C

Boiling Point：

434.1±18.0 °C at 760 mmHg

Flash Point：

230.5±17.7 °C

Refractive Index：

1.475

Water Solubility：

SLIGHTLY SOLUBLE

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：

|Danger|H315 (51.85%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 82 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

1,14-tetradecanedioic acid

Tetradecanedioic acid Use and Manufacturing

Manufacturing Info：

Tetradecanedioic acid: ACTIVE

Use Classification：

Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]

Computed Properties

Molecular Weight:258.35
XLogP3:4.3
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:13
Exact Mass:258.18310931
Monoisotopic Mass:258.18310931
Topological Polar Surface Area:74.6
Heavy Atom Count:18
Complexity:202
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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