EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W784Z1I186
EPA CompTox	DTXSID30239886

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W784Z1I186

EPA CompTox

DTXSID30239886


InChI Key	VDGHWKVBYSUBOM-UHFFFAOYSA-N
Smiles	Cc1cc(Nc2ccc(O)cc2)c(N)cc1N
InChI	InChI=1S/C13H15N3O/c1-8-6-13(12(15)7-11(8)14)16-9-2-4-10(17)5-3-9/h2-7,16-17H,14-15H2,1H3

InChI Key

VDGHWKVBYSUBOM-UHFFFAOYSA-N

Smiles

Cc1cc(Nc2ccc(O)cc2)c(N)cc1N

InChI

InChI=1S/C13H15N3O/c1-8-6-13(12(15)7-11(8)14)16-9-2-4-10(17)5-3-9/h2-7,16-17H,14-15H2,1H3

Property Name	Value
Molecular Formula	C13H15N3O1
Molecular Weight	229.12
AlogP	2.61
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	84.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H15N3O1

Molecular Weight

229.12

AlogP

2.61

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

84.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	93918-03-7
NORMAN SUSDAT
FDA SRS	W784Z1I186
PubChem	3022895
ChemSpider	2289272.0

Resources

Reference

CAS NUMBER

93918-03-7

NORMAN SUSDAT

FDA SRS

W784Z1I186

PubChem

3022895

ChemSpider

2289272.0

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-((2,4-DIAMINO-5-METHYLPHENYL)AMINO)PHENOL

Structure

Physicochemical Descriptors

Cross References