EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TP2DV08M9V
EPA CompTox	DTXSID0068315

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TP2DV08M9V

EPA CompTox

DTXSID0068315


InChI Key	GISWNAMJAQRJPC-UHFFFAOYSA-N
Smiles	Cc1cc(N)c(O)c(C)c1
InChI	InChI=1S/C8H11NO/c1-5-3-6(2)8(10)7(9)4-5/h3-4,10H,9H2,1-2H3

InChI Key

GISWNAMJAQRJPC-UHFFFAOYSA-N

Smiles

Cc1cc(N)c(O)c(C)c1

InChI

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

Property Name	Value
Molecular Formula	C8H11N1O1
Molecular Weight	137.08
AlogP	1.59
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	46.25
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

2.0

Polar Surface Area

46.25

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	41458-65-5
NORMAN SUSDAT
FDA SRS	TP2DV08M9V
PubChem	100530
ChemSpider	90829.0

Resources

Reference

CAS NUMBER

41458-65-5

NORMAN SUSDAT

FDA SRS

TP2DV08M9V

PubChem

100530

ChemSpider

90829.0

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

PHENOL, 2-AMINO-4,6-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References