EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BV1AM69M15
EPA CompTox	DTXSID00152033

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BV1AM69M15

EPA CompTox

DTXSID00152033


InChI Key	OLBSXXZEMRBFIG-UHFFFAOYSA-N
Smiles	COCCCOc1c(C)c(CO)ncc1
InChI	InChI=1S/C11H17NO3/c1-9-10(8-13)12-5-4-11(9)15-7-3-6-14-2/h4-5,13H,3,6-8H2,1-2H3

InChI Key

OLBSXXZEMRBFIG-UHFFFAOYSA-N

Smiles

COCCCOc1c(C)c(CO)ncc1

InChI

InChI=1S/C11H17NO3/c1-9-10(8-13)12-5-4-11(9)15-7-3-6-14-2/h4-5,13H,3,6-8H2,1-2H3

Property Name	Value
Molecular Formula	C11H17N1O3
Molecular Weight	211.12
AlogP	1.3
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	51.58
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H17N1O3

Molecular Weight

211.12

AlogP

1.3

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

51.58

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	118175-10-3
NORMAN SUSDAT
FDA SRS	BV1AM69M15
PubChem	10465749
ChemSpider	8641160.0

Resources

Reference

CAS NUMBER

118175-10-3

NORMAN SUSDAT

FDA SRS

BV1AM69M15

PubChem

10465749

ChemSpider

8641160.0

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-HYDROXYMETHYL-4-(3-METHOXYPROPOXY)-3-METHYLPYRIDINE

Structure

Physicochemical Descriptors

Cross References