EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I50F7J73SU
EPA CompTox	DTXSID30164225

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I50F7J73SU

EPA CompTox

DTXSID30164225


InChI Key	FGYCMSFOZIRDLN-UHFFFAOYSA-N
Smiles	CC1=C(NCCO)C=CC=C1NCCO
InChI	InChI=1S/C11H18N2O2/c1-9-10(12-5-7-14)3-2-4-11(9)13-6-8-15/h2-4,12-15H,5-8H2,1H3

InChI Key

FGYCMSFOZIRDLN-UHFFFAOYSA-N

Smiles

CC1=C(NCCO)C=CC=C1NCCO

InChI

InChI=1S/C11H18N2O2/c1-9-10(12-5-7-14)3-2-4-11(9)13-6-8-15/h2-4,12-15H,5-8H2,1H3

Property Name	Value
Molecular Formula	C11H18N2O2
Molecular Weight	210.14
AlogP	0.8
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	64.52
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H18N2O2

Molecular Weight

210.14

AlogP

0.8

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

64.52

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	149330-25-6
NORMAN SUSDAT
FDA SRS	I50F7J73SU
PubChem	10130524
ChemSpider	8306040.0

Resources

Reference

CAS NUMBER

149330-25-6

NORMAN SUSDAT

FDA SRS

I50F7J73SU

PubChem

10130524

ChemSpider

8306040.0

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

2,6-DIHYDROXYETHYLAMINOTOLUENE

Structure

Physicochemical Descriptors

Cross References