EcoDrugPlus


Synonyms	Hexamethylenamine mandelate Hexamine mandelate Hexydaline Mandelamine Methenamine mandelate
Status
Molecule Category	Mixture
UNII	695N30CINR

Synonyms

Hexamethylenamine mandelate

Hexamine mandelate

Hexydaline

Mandelamine

Methenamine mandelate

Status

Molecule Category

Mixture

UNII

695N30CINR


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	UXNFIJPHRQEWRQ-UHFFFAOYSA-N
Smiles	C1N2CN3CN1CN(C2)C3.O=C(O)C(O)c1ccccc1
InChI	InChI=1S/C8H8O3.C6H12N4/c9-7(8(10)11)6-4-2-1-3-5-6;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5,7,9H,(H,10,11);1-6H2

InChI Key

UXNFIJPHRQEWRQ-UHFFFAOYSA-N

Smiles

C1N2CN3CN1CN(C2)C3.O=C(O)C(O)c1ccccc1

InChI

InChI=1S/C8H8O3.C6H12N4/c9-7(8(10)11)6-4-2-1-3-5-6;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5,7,9H,(H,10,11);1-6H2

Property Name	Value
Molecular Formula	C14H20N4O3
Molecular Weight	292.34
AlogP	-1.02
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	12.96
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C14H20N4O3

Molecular Weight

292.34

AlogP

-1.02

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

0.0

Polar Surface Area

12.96

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

10.0

Resources	Reference
ChEMBL	CHEMBL3833312
FDA SRS	695N30CINR
PubChem	11478
SureChEMBL	SCHEMBL3645

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

METHENAMINE MANDELATE

Structure

Physicochemical Descriptors

Cross References