EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D5XD2G333J
EPA CompTox	DTXSID10963334

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D5XD2G333J

EPA CompTox

DTXSID10963334


InChI Key	DYNMECVGAALBLK-UHFFFAOYSA-N
Smiles	O=C(OC(C)(C)CCCC(N)C)C
InChI	InChI=1/C10H21NO2/c1-8(11)6-5-7-10(3,4)13-9(2)12/h8H,5-7,11H2,1-4H3

InChI Key

DYNMECVGAALBLK-UHFFFAOYSA-N

Smiles

O=C(OC(C)(C)CCCC(N)C)C

InChI

InChI=1/C10H21NO2/c1-8(11)6-5-7-10(3,4)13-9(2)12/h8H,5-7,11H2,1-4H3

Property Name	Value
Molecular Formula	C10H21NO2
Molecular Weight	187.16
AlogP	1.85
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	52.32
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H21NO2

Molecular Weight

187.16

AlogP

1.85

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

52.32

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	45077-13-2
NORMAN SUSDAT
FDA SRS	D5XD2G333J
PubChem	3016434

Resources

Reference

CAS NUMBER

45077-13-2

NORMAN SUSDAT

FDA SRS

D5XD2G333J

PubChem

3016434

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-AMINO-1,1-DIMETHYLHEXYL ACETATE

Structure

Physicochemical Descriptors

Cross References