EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	83IP4LIH8E
EPA CompTox	DTXSID001024625

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

83IP4LIH8E

EPA CompTox

DTXSID001024625


InChI Key	NIYQOTCYXGXMPI-UHFFFAOYSA-N
Smiles	CC(N1CCCC1)C(=O)c1ccc2OCOc2c1
InChI	InChI=1S/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3

InChI Key

NIYQOTCYXGXMPI-UHFFFAOYSA-N

Smiles

CC(N1CCCC1)C(=O)c1ccc2OCOc2c1

InChI

InChI=1S/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3

Property Name	Value
Molecular Formula	C14H17N1O3
Molecular Weight	247.12
AlogP	2.08
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	38.77
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H17N1O3

Molecular Weight

247.12

AlogP

2.08

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

38.77

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	783241-66-7
NORMAN SUSDAT
FDA SRS	83IP4LIH8E
PubChem	6430845
ChemSpider	4936183.0

Resources

Reference

CAS NUMBER

783241-66-7

NORMAN SUSDAT

FDA SRS

83IP4LIH8E

PubChem

6430845

ChemSpider

4936183.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1-(1,3-BENZODIOXOL-5-YL)-2-(1-PYRROLIDINYL)-1-PROPANONE

Structure

Physicochemical Descriptors

Cross References