EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8068121

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8068121


InChI Key	HELHBQQQHPNNME-UHFFFAOYSA-N
Smiles	OCCN(CCO)Cc1c(O)cccc1
InChI	InChI=1S/C11H17NO3/c13-7-5-12(6-8-14)9-10-3-1-2-4-11(10)15/h1-4,13-15H,5-9H2

InChI Key

HELHBQQQHPNNME-UHFFFAOYSA-N

Smiles

OCCN(CCO)Cc1c(O)cccc1

InChI

InChI=1S/C11H17NO3/c13-7-5-12(6-8-14)9-10-3-1-2-4-11(10)15/h1-4,13-15H,5-9H2

Property Name	Value
Molecular Formula	C11H17N1O3
Molecular Weight	211.12
AlogP	0.18
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	63.93
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H17N1O3

Molecular Weight

211.12

AlogP

0.18

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

63.93

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	38638-36-7
NORMAN SUSDAT
PubChem	103892
ChemSpider	93801.0

Resources

Reference

CAS NUMBER

38638-36-7

NORMAN SUSDAT

PubChem

103892

ChemSpider

93801.0

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

PHENOL, 2(OR 4)-[[BIS(2-HYDROXYETHYL)AMINO]METHYL]-

Structure

Physicochemical Descriptors

Cross References