calurin - PubChem Public Chemical Database


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calurin - Compound Summary (CID 162666)

precursor to aspirin; RN given refers to parent cpd

Table of Contents

Drug and Chemical Information

Literature Links

Literature Mining

Compound Information

Substance Information

Drug & Chemical Info

Drug and Chemical Information: (Total:1)

Literature Keyword Mining Tool

PubChem Compound Data

Properties Computed from Structure:

Molecular Weight	240.21268 [g/mol]
Molecular Formula	C₁₀H₁₂N₂O₅
H-Bond Donor	3
H-Bond Acceptor	5
Rotatable Bond Count	3
Tautomer Count	2
Exact Mass	240.074622
MonoIsotopic Mass	240.074622
Topological Polar Surface Area	133
Heavy Atom Count	17
Formal Charge	0
Complexity	241
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	2

PubChem Compound Data

Descriptors Computed from Structure:

IUPAC Name: 2-acetyloxybenzoic acid; urea
Canonical SMILES: CC(=O)OC1=CC=CC=C1C(=O)O.C(=O)(N)N
InChI: InChI=1S/C9H8O4.CH4N2O/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4/h2-5H,
1H3,(H,11,12);(H4,2,3,4)

InChIKey: NZZLTKHBCHMMOJ-UHFFFAOYSA-N

PubChem Compound Data

Compound Information:

CID 162666

Create Date: 2005-08-09

Parent CID 2244

Unique Components: 2 Links

Similar Compounds: 158 Links

PubChem Substance Data

Substance Information:

Substances: 3 Links

Category: [for same structure substances]

Biological Properties: 1 Link
DiscoveryGate ( 1 )

SID 24519009 - External ID: 162666

Substance Vendors: 1 Link
ChemSpider ( 1 )

SID 46237289 - External ID: 142814

Toxicology: 1 Link
ChemIDplus ( 1 )

SID 740194 - External ID: 052080781


	2D		3D

Compound ID	162666
Molecular Weight	240.21268 [g/mol]
Molecular Formula	C₁₀H₁₂N₂O₅
H-Bond Donor	3
H-Bond Acceptor	5

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NLM Toxicology Link

Chemical Structure Search


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