EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z99H0MF010
EPA CompTox	DTXSID7063766

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z99H0MF010

EPA CompTox

DTXSID7063766


InChI Key	HGUYBLVGLMAUFF-UHFFFAOYSA-N
Smiles	COc1cc(N)ccc1N
InChI	InChI=1S/C7H10N2O/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,8-9H2,1H3

InChI Key

HGUYBLVGLMAUFF-UHFFFAOYSA-N

Smiles

COc1cc(N)ccc1N

InChI

InChI=1S/C7H10N2O/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,8-9H2,1H3

Property Name	Value
Molecular Formula	C7H10N2O1
Molecular Weight	138.08
AlogP	0.86
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	61.27
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H10N2O1

Molecular Weight

138.08

AlogP

0.86

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

61.27

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	5307-02-8
NORMAN SUSDAT
FDA SRS	Z99H0MF010
PubChem	21379
ChemSpider	20094.0

Resources

Reference

CAS NUMBER

5307-02-8

NORMAN SUSDAT

FDA SRS

Z99H0MF010

PubChem

21379

ChemSpider

20094.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,4-BENZENEDIAMINE, 2-METHOXY-

Structure

Physicochemical Descriptors

Cross References