EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R7PYM6KM6P
EPA CompTox	DTXSID00168972

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R7PYM6KM6P

EPA CompTox

DTXSID00168972


InChI Key	VJWZYGQIJWDACM-UHFFFAOYSA-N
Smiles	CC(C)CNCCO
InChI	InChI=1S/C6H15NO/c1-6(2)5-7-3-4-8/h6-8H,3-5H2,1-2H3

InChI Key

VJWZYGQIJWDACM-UHFFFAOYSA-N

Smiles

CC(C)CNCCO

InChI

InChI=1S/C6H15NO/c1-6(2)5-7-3-4-8/h6-8H,3-5H2,1-2H3

Property Name	Value
Molecular Formula	C6H15N1O1
Molecular Weight	117.12
AlogP	0.22
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	32.26
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H15N1O1

Molecular Weight

117.12

AlogP

0.22

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

32.26

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	17091-40-6
NORMAN SUSDAT
FDA SRS	R7PYM6KM6P
PubChem	28264
ChemSpider	26294.0

Resources

Reference

CAS NUMBER

17091-40-6

NORMAN SUSDAT

FDA SRS

R7PYM6KM6P

PubChem

28264

ChemSpider

26294.0

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

ETHANOL, 2-(ISOBUTYL)AMINO-

Structure

Physicochemical Descriptors

Cross References