EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form
UNII	3AA6IZ48YK
EPA CompTox	DTXSID10862853

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form

UNII

3AA6IZ48YK

EPA CompTox

DTXSID10862853


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


InChI Key	JTUQXGZRVLWBCR-UHFFFAOYSA-N
Smiles	CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3
InChI	InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3

InChI Key

JTUQXGZRVLWBCR-UHFFFAOYSA-N

Smiles

CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3

InChI

InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3

Property Name	Value
Molecular Formula	C21H27N1O1
Molecular Weight	309.21
AlogP	4.53
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	12.47
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H27N1O1

Molecular Weight

309.21

AlogP

4.53

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

6.0

Polar Surface Area

12.47

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	2156-27-6
NORMAN SUSDAT
FDA SRS	3AA6IZ48YK
PubChem	2326
ChemSpider	2236.0

Resources

Reference

CAS NUMBER

2156-27-6

NORMAN SUSDAT

FDA SRS

3AA6IZ48YK

PubChem

2326

ChemSpider

2236.0


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).

BENPROPERINE

Structure

Physicochemical Descriptors

Cross References