EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30997954

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30997954


InChI Key	NCUABBHFJSFKOJ-UHFFFAOYSA-N
Smiles	OC=1C=C(N)C=C(C1)C
InChI	InChI=1/C7H9NO/c1-5-2-6(8)4-7(9)3-5/h2-4,9H,8H2,1H3

InChI Key

NCUABBHFJSFKOJ-UHFFFAOYSA-N

Smiles

OC=1C=C(N)C=C(C1)C

InChI

InChI=1/C7H9NO/c1-5-2-6(8)4-7(9)3-5/h2-4,9H,8H2,1H3

Property Name	Value
Molecular Formula	C7H9NO
Molecular Weight	123.07
AlogP	1.28
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	46.25
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H9NO

Molecular Weight

123.07

AlogP

1.28

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

46.25

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	76619-89-1
NORMAN SUSDAT
PubChem	3018667

Resources

Reference

CAS NUMBER

76619-89-1

NORMAN SUSDAT

PubChem

3018667

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

5-AMINO-M-CRESOL

Structure

Physicochemical Descriptors

Cross References