EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0U7G677BFR
EPA CompTox	DTXSID5027564

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0U7G677BFR

EPA CompTox

DTXSID5027564


InChI Key	YRDNVESFWXDNSI-UHFFFAOYSA-N
Smiles	CC(C)(C)CC(C)(C)NC(=O)C=C
InChI	InChI=1S/C11H21NO/c1-7-9(13)12-11(5,6)8-10(2,3)4/h7H,1,8H2,2-6H3,(H,12,13)

InChI Key

YRDNVESFWXDNSI-UHFFFAOYSA-N

Smiles

CC(C)(C)CC(C)(C)NC(=O)C=C

InChI

InChI=1S/C11H21NO/c1-7-9(13)12-11(5,6)8-10(2,3)4/h7H,1,8H2,2-6H3,(H,12,13)

Property Name	Value
Molecular Formula	C11H21N1O1
Molecular Weight	183.16
AlogP	3.34
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	32.59
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H21N1O1

Molecular Weight

183.16

AlogP

3.34

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

32.59

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	4223-03-4
NORMAN SUSDAT
FDA SRS	0U7G677BFR
PubChem	171970
ChemSpider	150319.0

Resources

Reference

CAS NUMBER

4223-03-4

NORMAN SUSDAT

FDA SRS

0U7G677BFR

PubChem

171970

ChemSpider

150319.0

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

N-TERT-OCTYLACRYLAMIDE

Structure

Physicochemical Descriptors

Cross References