EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H88DJD3C8T
EPA CompTox	DTXSID201313917

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H88DJD3C8T

EPA CompTox

DTXSID201313917


InChI Key	UUFLMKKCFXJHER-UHFFFAOYSA-N
Smiles	O=C1NCCC(CC1)C(C)(C)C
InChI	InChI=1/C10H19NO/c1-10(2,3)8-4-5-9(12)11-7-6-8/h8H,4-7H2,1-3H3,(H,11,12)

InChI Key

UUFLMKKCFXJHER-UHFFFAOYSA-N

Smiles

O=C1NCCC(CC1)C(C)(C)C

InChI

InChI=1/C10H19NO/c1-10(2,3)8-4-5-9(12)11-7-6-8/h8H,4-7H2,1-3H3,(H,11,12)

Property Name	Value
Molecular Formula	C10H19NO
Molecular Weight	169.15
AlogP	2.79
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	32.59
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H19NO

Molecular Weight

169.15

AlogP

2.79

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

32.59

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	32741-89-2
NORMAN SUSDAT
FDA SRS	H88DJD3C8T
PubChem	98432

Resources

Reference

CAS NUMBER

32741-89-2

NORMAN SUSDAT

FDA SRS

H88DJD3C8T

PubChem

98432

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

5-(TERT-BUTYL)HEXAHYDRO-2H-AZEPIN-2-ONE

Structure

Physicochemical Descriptors

Cross References