EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	96O88RC7HA
EPA CompTox	DTXSID10165593

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

96O88RC7HA

EPA CompTox

DTXSID10165593


InChI Key	BQRQOLQFLNSWNV-UHFFFAOYSA-N
Smiles	CN(C)Cc1ccc(CO)o1
InChI	InChI=1S/C8H13NO2/c1-9(2)5-7-3-4-8(6-10)11-7/h3-4,10H,5-6H2,1-2H3

InChI Key

BQRQOLQFLNSWNV-UHFFFAOYSA-N

Smiles

CN(C)Cc1ccc(CO)o1

InChI

InChI=1S/C8H13NO2/c1-9(2)5-7-3-4-8(6-10)11-7/h3-4,10H,5-6H2,1-2H3

Property Name	Value
Molecular Formula	C8H13N1O2
Molecular Weight	155.09
AlogP	0.83
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	36.61
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H13N1O2

Molecular Weight

155.09

AlogP

0.83

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

36.61

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	15433-79-1
NORMAN SUSDAT
FDA SRS	96O88RC7HA
PubChem	84906
ChemSpider	76596.0

Resources

Reference

CAS NUMBER

15433-79-1

NORMAN SUSDAT

FDA SRS

96O88RC7HA

PubChem

84906

ChemSpider

76596.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

5-((DIMETHYLAMINO)METHYL)-2-FURANMETHANOL

Structure

Physicochemical Descriptors

Cross References