EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form
EPA CompTox	DTXSID80436909

Keyword(s):

Surfactants

Molecule Category

Free-form

EPA CompTox

DTXSID80436909


InChI Key	MJTYLDGVLFSXDG-YPMHNXCESA-N
Smiles	C1(CN)C(c2cc(O)ccc2)(O)CCCC1
InChI	InChI=1S/C13H19NO2/c14-9-11-4-1-2-7-13(11,16)10-5-3-6-12(15)8-10/h3,5-6,8,11,15-16H,1-2,4,7,9,14H2/t11-,13+/m1/s1

InChI Key

MJTYLDGVLFSXDG-YPMHNXCESA-N

Smiles

C1(CN)C(c2cc(O)ccc2)(O)CCCC1

InChI

InChI=1S/C13H19NO2/c14-9-11-4-1-2-7-13(11,16)10-5-3-6-12(15)8-10/h3,5-6,8,11,15-16H,1-2,4,7,9,14H2/t11-,13+/m1/s1

Property Name	Value
Molecular Formula	C13H19N1O2
Molecular Weight	221.14
AlogP	1.73
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	66.48
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H19N1O2

Molecular Weight

221.14

AlogP

1.73

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

66.48

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1235568-21-4
NORMAN SUSDAT
PubChem	5175085
ChemSpider	4347411.0

Resources

Reference

CAS NUMBER

1235568-21-4

NORMAN SUSDAT

PubChem

5175085

ChemSpider

4347411.0

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

3-[(1R,2R)-2-(AMINOMETHYL)-1-HYDROXYCYCLOHEXYL]PHENOL (N,N,O-TRIDESMETHYL-TRAMADOL)

Structure

Physicochemical Descriptors

Cross References