EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4GAJ9OJ8YZ
EPA CompTox	DTXSID30228492

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4GAJ9OJ8YZ

EPA CompTox

DTXSID30228492


InChI Key	RXKGHZCQFXXWFQ-UHFFFAOYSA-N
Smiles	CC(C)N(C)CCC1=CNC2=C1C(=CC=C2)O
InChI	InChI=1S/C14H20N2O/c1-10(2)16(3)8-7-11-9-15-12-5-4-6-13(17)14(11)12/h4-6,9-10,15,17H,7-8H2,1-3H3

InChI Key

RXKGHZCQFXXWFQ-UHFFFAOYSA-N

Smiles

CC(C)N(C)CCC1=CNC2=C1C(=CC=C2)O

InChI

InChI=1S/C14H20N2O/c1-10(2)16(3)8-7-11-9-15-12-5-4-6-13(17)14(11)12/h4-6,9-10,15,17H,7-8H2,1-3H3

Property Name	Value
Molecular Formula	C14H20N2O1
Molecular Weight	232.16
AlogP	2.76
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	39.26
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H20N2O1

Molecular Weight

232.16

AlogP

2.76

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

39.26

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	77872-43-6
NORMAN SUSDAT
FDA SRS	4GAJ9OJ8YZ
PubChem	10082683
ChemSpider	2410815.0

Resources

Reference

CAS NUMBER

77872-43-6

NORMAN SUSDAT

FDA SRS

4GAJ9OJ8YZ

PubChem

10082683

ChemSpider

2410815.0

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

4-HO-MIPT

Structure

Physicochemical Descriptors

Cross References