EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6Z86J68AVL
EPA CompTox	DTXSID0066452

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6Z86J68AVL

EPA CompTox

DTXSID0066452


InChI Key	PYEWZDAEJUUIJX-UHFFFAOYSA-N
Smiles	CN(C)CC(C)(C)CO
InChI	InChI=1S/C7H17NO/c1-7(2,6-9)5-8(3)4/h9H,5-6H2,1-4H3

InChI Key

PYEWZDAEJUUIJX-UHFFFAOYSA-N

Smiles

CN(C)CC(C)(C)CO

InChI

InChI=1S/C7H17NO/c1-7(2,6-9)5-8(3)4/h9H,5-6H2,1-4H3

Property Name	Value
Molecular Formula	C7H17N1O1
Molecular Weight	131.13
AlogP	0.57
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	23.47
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H17N1O1

Molecular Weight

131.13

AlogP

0.57

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

23.47

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	19059-68-8
NORMAN SUSDAT
FDA SRS	6Z86J68AVL
PubChem	87919
ChemSpider	79319.0

Resources

Reference

CAS NUMBER

19059-68-8

NORMAN SUSDAT

FDA SRS

6Z86J68AVL

PubChem

87919

ChemSpider

79319.0

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

1-PROPANOL, 3-(DIMETHYLAMINO)-2,2-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References