EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	425I3L2A81
EPA CompTox	DTXSID1024413

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

425I3L2A81

EPA CompTox

DTXSID1024413


InChI Key	BPEXTIMJLDWDTL-UHFFFAOYSA-N
Smiles	CC(=O)NC1=C(C)C=CC=C1
InChI	InChI=1S/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11)

InChI Key

BPEXTIMJLDWDTL-UHFFFAOYSA-N

Smiles

CC(=O)NC1=C(C)C=CC=C1

InChI

InChI=1S/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11)

Property Name	Value
Molecular Formula	C9H11N1O1
Molecular Weight	149.08
AlogP	2.6
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	32.59
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H11N1O1

Molecular Weight

149.08

AlogP

2.6

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

32.59

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	120-66-1
NORMAN SUSDAT
FDA SRS	425I3L2A81
PubChem	8443
ChemSpider	10298354.0

Resources

Reference

CAS NUMBER

120-66-1

NORMAN SUSDAT

FDA SRS

425I3L2A81

PubChem

8443

ChemSpider

10298354.0

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

N-ACETYL-O-TOLUIDINE

Structure

Physicochemical Descriptors

Cross References