EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	77FU10423X
EPA CompTox	DTXSID3046580

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

77FU10423X

EPA CompTox

DTXSID3046580


InChI Key	OFSAUHSCHWRZKM-UHFFFAOYSA-N
Smiles	CC(C)CCOC(=O)c1ccc(cc1)N(C)C
InChI	InChI=1S/C14H21NO2/c1-11(2)9-10-17-14(16)12-5-7-13(8-6-12)15(3)4/h5-8,11H,9-10H2,1-4H3

InChI Key

OFSAUHSCHWRZKM-UHFFFAOYSA-N

Smiles

CC(C)CCOC(=O)c1ccc(cc1)N(C)C

InChI

InChI=1S/C14H21NO2/c1-11(2)9-10-17-14(16)12-5-7-13(8-6-12)15(3)4/h5-8,11H,9-10H2,1-4H3

Property Name	Value
Molecular Formula	C14H21N1O2
Molecular Weight	235.16
AlogP	2.96
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	29.54
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H21N1O2

Molecular Weight

235.16

AlogP

2.96

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

29.54

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	21245-01-2
NORMAN SUSDAT
FDA SRS	77FU10423X
PubChem	88836
ChemSpider	80159.0

Resources

Reference

CAS NUMBER

21245-01-2

NORMAN SUSDAT

FDA SRS

77FU10423X

PubChem

88836

ChemSpider

80159.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PADIMATE

Structure

Physicochemical Descriptors

Cross References