EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2YG8Z1S67T
EPA CompTox	DTXSID7041598

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2YG8Z1S67T

EPA CompTox

DTXSID7041598


InChI Key	SZBIKNXBDIVHKY-UHFFFAOYSA-N
Smiles	CN(C)c1ccc(O)cc1C
InChI	InChI=1S/C9H13NO/c1-7-6-8(11)4-5-9(7)10(2)3/h4-6,11H,1-3H3

InChI Key

SZBIKNXBDIVHKY-UHFFFAOYSA-N

Smiles

CN(C)c1ccc(O)cc1C

InChI

InChI=1S/C9H13NO/c1-7-6-8(11)4-5-9(7)10(2)3/h4-6,11H,1-3H3

Property Name	Value
Molecular Formula	C9H13N1O1
Molecular Weight	151.1
AlogP	1.77
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	23.47
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H13N1O1

Molecular Weight

151.1

AlogP

1.77

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

23.47

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	14143-25-0
NORMAN SUSDAT
FDA SRS	2YG8Z1S67T
PubChem	84222
ChemSpider	75979.0

Resources

Reference

CAS NUMBER

14143-25-0

NORMAN SUSDAT

FDA SRS

2YG8Z1S67T

PubChem

84222

ChemSpider

75979.0

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

AMINOCARB PHENOL

Structure

Physicochemical Descriptors

Cross References