EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6RN01B78NY
EPA CompTox	DTXSID70228491

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6RN01B78NY

EPA CompTox

DTXSID70228491


InChI Key	ORWQBKPSGDRPPA-UHFFFAOYSA-N
Smiles	CCN(C)CCC1=CNC2=C1C(=CC=C2)O
InChI	InChI=1S/C13H18N2O/c1-3-15(2)8-7-10-9-14-11-5-4-6-12(16)13(10)11/h4-6,9,14,16H,3,7-8H2,1-2H3

InChI Key

ORWQBKPSGDRPPA-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C13H18N2O/c1-3-15(2)8-7-10-9-14-11-5-4-6-12(16)13(10)11/h4-6,9,14,16H,3,7-8H2,1-2H3

Property Name	Value
Molecular Formula	C13H18N2O1
Molecular Weight	218.14
AlogP	2.37
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	39.26
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H18N2O1

Molecular Weight

218.14

AlogP

2.37

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

39.26

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	77872-41-4
NORMAN SUSDAT
FDA SRS	6RN01B78NY
PubChem	21786582
ChemSpider	10513072.0

Resources

Reference

CAS NUMBER

77872-41-4

NORMAN SUSDAT

FDA SRS

6RN01B78NY

PubChem

21786582

ChemSpider

10513072.0

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-MET

Structure

Physicochemical Descriptors

Cross References