EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	23XK6KT2RY
EPA CompTox	DTXSID9067722

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

23XK6KT2RY

EPA CompTox

DTXSID9067722


InChI Key	KRDQQXKTOUOFLE-UHFFFAOYSA-N
Smiles	COC(C)(C)C/C(=N/NC(C)(C)C)/C
InChI	InChI=1S/C11H24N2O/c1-9(8-11(5,6)14-7)12-13-10(2,3)4/h13H,8H2,1-7H3/b12-9+

InChI Key

KRDQQXKTOUOFLE-UHFFFAOYSA-N

Smiles

COC(C)(C)C/C(=N/NC(C)(C)C)/C

InChI

InChI=1S/C11H24N2O/c1-9(8-11(5,6)14-7)12-13-10(2,3)4/h13H,8H2,1-7H3/b12-9+

Property Name	Value
Molecular Formula	C11H24N2O1
Molecular Weight	200.19
AlogP	2.57
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	33.62
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H24N2O1

Molecular Weight

200.19

AlogP

2.57

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

33.62

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	32818-96-5
NORMAN SUSDAT
FDA SRS	23XK6KT2RY
PubChem	122975
ChemSpider	7851225.0

Resources

Reference

CAS NUMBER

32818-96-5

NORMAN SUSDAT

FDA SRS

23XK6KT2RY

PubChem

122975

ChemSpider

7851225.0

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, 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

2-PENTANONE, 4-METHOXY-4-METHYL-, (1,1-DIMETHYLETHYL)HYDRAZONE

Structure

Physicochemical Descriptors

Cross References