EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	R0C9NIE5JJ
EPA CompTox	DTXSID60230301

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

R0C9NIE5JJ

EPA CompTox

DTXSID60230301


InChI Key	KLOIYEQEVSIOOO-UHFFFAOYSA-N
Smiles	CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1
InChI	InChI=1S/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3

InChI Key

KLOIYEQEVSIOOO-UHFFFAOYSA-N

Smiles

CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1

InChI

InChI=1S/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3

Property Name	Value
Molecular Formula	C20H27N1O5
Molecular Weight	361.19
AlogP	2.93
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	9.0
Polar Surface Area	68.98
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H27N1O5

Molecular Weight

361.19

AlogP

2.93

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

9.0

Polar Surface Area

68.98

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	804-10-4
NORMAN SUSDAT
FDA SRS	R0C9NIE5JJ
PubChem	12604
ChemSpider	12084.0

Resources

Reference

CAS NUMBER

804-10-4

NORMAN SUSDAT

FDA SRS

R0C9NIE5JJ

PubChem

12604

ChemSpider

12084.0

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

CARBOCROMEN

Structure

Physicochemical Descriptors

Cross References