ChemFOnt: Showing chemical card for 1,2-Diacylglycerol-LD-PC-pool (CFc000042680)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:19 UTC

Chemfont ID

CFc000042680

Molecule Identification

Common Name

1,2-Diacylglycerol-LD-PC-pool

Definition

1,2-Diacylglycerol-LD-PC-pool, also known as 1-Phenylurea or amino-N-Phenylamide, is classified as a member of the N-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. 1,2-Diacylglycerol-LD-PC-pool is considered to be slightly soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Phenylurea	HMDB
Phenyl-urea	HMDB
Amino-N-phenylamide	HMDB
N-Phenylurea	HMDB
N-Phenylcarbamimidate	Generator

Chemical Formula

C₇H₈N₂O

Average Molecular Weight

136.1512

Monoisotopic Molecular Weight

136.063662888

IUPAC Name

N-phenylcarbamimidic acid

Traditional Name

N-phenylcarbamimidic acid

CAS Registry Number

Not Available

SMILES

OC(=N)NC1=CC=CC=C1

InChI Identifier

InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)

InChI Key

LUBJCRLGQSPQNN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
Urea
Carbonic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062268)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.36 g/L	ALOGPS
logP	1.02	ALOGPS
logP	0.052	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	56.11 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	50.53 m³·mol⁻¹	ChemAxon
Polarizability	13.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062267

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6145

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1,2-Diacylglycerol-LD-PC-pool (CFc000042680)

MOL for CFc000042680 (1,2-Diacylglycerol-LD-PC-pool)

3D MOL for CFc000042680 (1,2-Diacylglycerol-LD-PC-pool)

3D SDF for CFc000042680 (1,2-Diacylglycerol-LD-PC-pool)

3D-SDF for CFc000042680 (1,2-Diacylglycerol-LD-PC-pool)

PDB for CFc000042680 (1,2-Diacylglycerol-LD-PC-pool)

3D PDB for CFc000042680 (1,2-Diacylglycerol-LD-PC-pool)

SMILES for CFc000042680 (1,2-Diacylglycerol-LD-PC-pool)

INCHI for CFc000042680 (1,2-Diacylglycerol-LD-PC-pool)

Structure for CFc000042680 (1,2-Diacylglycerol-LD-PC-pool)

3D Structure for CFc000042680 (1,2-Diacylglycerol-LD-PC-pool)