EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J6ZN008RY8
EPA CompTox	DTXSID30168081

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J6ZN008RY8

EPA CompTox

DTXSID30168081


InChI Key	GOERTRUXQHDLHC-UHFFFAOYSA-N
Smiles	COc1cc2c([nH]cc2C[NH+](C)C)cc1
InChI	InChI=1S/C12H16N2O/c1-14(2)8-9-7-13-12-5-4-10(15-3)6-11(9)12/h4-7,13H,8H2,1-3H3

InChI Key

GOERTRUXQHDLHC-UHFFFAOYSA-N

Smiles

COc1cc2c([nH]cc2C[NH+](C)C)cc1

InChI

InChI=1S/C12H16N2O/c1-14(2)8-9-7-13-12-5-4-10(15-3)6-11(9)12/h4-7,13H,8H2,1-3H3

Property Name	Value
Molecular Formula	C12H16N2O1
Molecular Weight	204.13
AlogP	2.24
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	28.26
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H16N2O1

Molecular Weight

204.13

AlogP

2.24

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

28.26

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	16620-52-3
NORMAN SUSDAT
FDA SRS	J6ZN008RY8
PubChem	27965
ChemSpider	19957786.0

Resources

Reference

CAS NUMBER

16620-52-3

NORMAN SUSDAT

FDA SRS

J6ZN008RY8

PubChem

27965

ChemSpider

19957786.0

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

METHOXYGRAMINE

Structure

Physicochemical Descriptors

Cross References