EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9051955

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9051955


InChI Key	LWAFETVQZHKDIS-UHFFFAOYSA-N
Smiles	Cc1c(cccc1)N(CCO)CCO
InChI	InChI=1S/C11H17NO2/c1-10-4-2-3-5-11(10)12(6-8-13)7-9-14/h2-5,13-14H,6-9H2,1H3

InChI Key

LWAFETVQZHKDIS-UHFFFAOYSA-N

Smiles

Cc1c(cccc1)N(CCO)CCO

InChI

InChI=1S/C11H17NO2/c1-10-4-2-3-5-11(10)12(6-8-13)7-9-14/h2-5,13-14H,6-9H2,1H3

Property Name	Value
Molecular Formula	C11H17N1O2
Molecular Weight	195.13
AlogP	0.79
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	43.7
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H17N1O2

Molecular Weight

195.13

AlogP

0.79

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

43.7

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	28005-74-5
NORMAN SUSDAT
PubChem	96723
ChemSpider	87329.0

Resources

Reference

CAS NUMBER

28005-74-5

NORMAN SUSDAT

PubChem

96723

ChemSpider

87329.0

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

2,2'-[(2-METHYLPHENYL)IMINO]BISETHANOL

Structure

Physicochemical Descriptors

Cross References