EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T872B9E83J
EPA CompTox	DTXSID70203849

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T872B9E83J

EPA CompTox

DTXSID70203849


InChI Key	YGRFRBUGAPOJDU-UHFFFAOYSA-N
Smiles	Cc1ccc(NCCO)cc1O
InChI	InChI=1S/C9H13NO2/c1-7-2-3-8(6-9(7)12)10-4-5-11/h2-3,6,10-12H,4-5H2,1H3

InChI Key

YGRFRBUGAPOJDU-UHFFFAOYSA-N

Smiles

Cc1ccc(NCCO)cc1O

InChI

InChI=1S/C9H13NO2/c1-7-2-3-8(6-9(7)12)10-4-5-11/h2-3,6,10-12H,4-5H2,1H3

Property Name	Value
Molecular Formula	C9H13N1O2
Molecular Weight	167.09
AlogP	1.1
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	52.49
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H13N1O2

Molecular Weight

167.09

AlogP

1.1

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

52.49

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	55302-96-0
NORMAN SUSDAT
FDA SRS	T872B9E83J
PubChem	134396
ChemSpider	118468.0

Resources

Reference

CAS NUMBER

55302-96-0

NORMAN SUSDAT

FDA SRS

T872B9E83J

PubChem

134396

ChemSpider

118468.0

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...

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Last update: Monday, 3 November 2025

2-METHYL-5-HYDROXYETHYLAMINOPHENOL

Structure

Physicochemical Descriptors

Cross References