EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	901AS54I69
EPA CompTox	DTXSID80432305

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

901AS54I69

EPA CompTox

DTXSID80432305


InChI Key	YLXDSYKOBKBWJQ-LBPRGKRZSA-N
Smiles	CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3
InChI	InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1

InChI Key

YLXDSYKOBKBWJQ-LBPRGKRZSA-N

Smiles

CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3

InChI

InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1

Property Name	Value
Molecular Formula	C16H21NO2
Molecular Weight	259.16
AlogP	3.41
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	41.82
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H21NO2

Molecular Weight

259.16

AlogP

3.41

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

41.82

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	196597-17-8
NORMAN SUSDAT
FDA SRS	901AS54I69
PubChem	208902

Resources

Reference

CAS NUMBER

196597-17-8

NORMAN SUSDAT

FDA SRS

901AS54I69

PubChem

208902

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

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Structure

Physicochemical Descriptors

Cross References