EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NXB9S7WBT3
EPA CompTox	DTXSID10200933

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NXB9S7WBT3

EPA CompTox

DTXSID10200933


InChI Key	YRQDJBCEANHKAV-UHFFFAOYSA-N
Smiles	CCCCCCCN(CCO)CCO
InChI	InChI=1S/C11H25NO2/c1-2-3-4-5-6-7-12(8-10-13)9-11-14/h13-14H,2-11H2,1H3

InChI Key

YRQDJBCEANHKAV-UHFFFAOYSA-N

Smiles

CCCCCCCN(CCO)CCO

InChI

InChI=1S/C11H25NO2/c1-2-3-4-5-6-7-12(8-10-13)9-11-14/h13-14H,2-11H2,1H3

Property Name	Value
Molecular Formula	C11H25N1O2
Molecular Weight	203.19
AlogP	1.24
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	43.7
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H25N1O2

Molecular Weight

203.19

AlogP

1.24

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

43.7

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	52891-01-7
NORMAN SUSDAT
FDA SRS	NXB9S7WBT3
PubChem	104349
ChemSpider	93848.0

Resources

Reference

CAS NUMBER

52891-01-7

NORMAN SUSDAT

FDA SRS

NXB9S7WBT3

PubChem

104349

ChemSpider

93848.0

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

2,2'-(HEPTYLIMINO)BISETHANOL

Structure

Physicochemical Descriptors

Cross References