EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	98CG6GH37M
EPA CompTox	DTXSID20198897

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

98CG6GH37M

EPA CompTox

DTXSID20198897


InChI Key	RPJXLEZOFUNGNZ-UHFFFAOYSA-N
Smiles	COc1cc(N)c(C)cc1
InChI	InChI=1S/C8H11NO/c1-6-3-4-7(10-2)5-8(6)9/h3-5H,9H2,1-2H3

InChI Key

RPJXLEZOFUNGNZ-UHFFFAOYSA-N

Smiles

COc1cc(N)c(C)cc1

InChI

InChI=1S/C8H11NO/c1-6-3-4-7(10-2)5-8(6)9/h3-5H,9H2,1-2H3

Property Name	Value
Molecular Formula	C8H11N1O1
Molecular Weight	137.08
AlogP	1.59
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	35.25
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H11N1O1

Molecular Weight

137.08

AlogP

1.59

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

35.25

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	50868-72-9
NORMAN SUSDAT
FDA SRS	98CG6GH37M
PubChem	99500
ChemSpider	89893.0

Resources

Reference

CAS NUMBER

50868-72-9

NORMAN SUSDAT

FDA SRS

98CG6GH37M

PubChem

99500

ChemSpider

89893.0

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

5-METHOXY-O-TOLUIDINE

Structure

Physicochemical Descriptors

Cross References