EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1ALR5X8R8W
EPA CompTox	DTXSID3021801

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1ALR5X8R8W

EPA CompTox

DTXSID3021801


InChI Key	KRNUKKZDGDAWBF-UHFFFAOYSA-N
Smiles	CCN(CCO)c1cc(C)ccc1
InChI	InChI=1S/C11H17NO/c1-3-12(7-8-13)11-6-4-5-10(2)9-11/h4-6,9,13H,3,7-8H2,1-2H3

InChI Key

KRNUKKZDGDAWBF-UHFFFAOYSA-N

Smiles

CCN(CCO)c1cc(C)ccc1

InChI

InChI=1S/C11H17NO/c1-3-12(7-8-13)11-6-4-5-10(2)9-11/h4-6,9,13H,3,7-8H2,1-2H3

Property Name	Value
Molecular Formula	C11H17N1O1
Molecular Weight	179.13
AlogP	1.81
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	23.47
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H17N1O1

Molecular Weight

179.13

AlogP

1.81

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

23.47

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	91-88-3
NORMAN SUSDAT
FDA SRS	1ALR5X8R8W
PubChem	7067
ChemSpider	6800.0

Resources

Reference

CAS NUMBER

91-88-3

NORMAN SUSDAT

FDA SRS

1ALR5X8R8W

PubChem

7067

ChemSpider

6800.0

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

2-(N-ETHYL-M-TOLUIDINO)ETHANOL

Structure

Physicochemical Descriptors

Cross References