EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7YB07WHF8N
EPA CompTox	DTXSID9024483

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7YB07WHF8N

EPA CompTox

DTXSID9024483


InChI Key	JGXPJGJSAMZYBO-UHFFFAOYSA-N
Smiles	Cc1cc(Nc2ccc(O)cc2)ccc1N
InChI	InChI=1S/C13H14N2O/c1-9-8-11(4-7-13(9)14)15-10-2-5-12(16)6-3-10/h2-8,15-16H,14H2,1H3

InChI Key

JGXPJGJSAMZYBO-UHFFFAOYSA-N

Smiles

Cc1cc(Nc2ccc(O)cc2)ccc1N

InChI

InChI=1S/C13H14N2O/c1-9-8-11(4-7-13(9)14)15-10-2-5-12(16)6-3-10/h2-8,15-16H,14H2,1H3

Property Name	Value
Molecular Formula	C13H14N2O1
Molecular Weight	214.11
AlogP	3.03
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	58.28
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H14N2O1

Molecular Weight

214.11

AlogP

3.03

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

58.28

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	6219-89-2
NORMAN SUSDAT
FDA SRS	7YB07WHF8N
PubChem	22586
ChemSpider	21176.0

Resources

Reference

CAS NUMBER

6219-89-2

NORMAN SUSDAT

FDA SRS

7YB07WHF8N

PubChem

22586

ChemSpider

21176.0

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-AMINO-4'-HYDROXY-3-METHYLDIPHENYLAMINE

Structure

Physicochemical Descriptors

Cross References