EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O2593EJK9X
EPA CompTox	DTXSID30977453

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O2593EJK9X

EPA CompTox

DTXSID30977453


InChI Key	LJOMNEPMQLHJID-UHFFFAOYSA-N
Smiles	COc1c2OCOc2cc3CCN(C)C(O)c13.OC(=O)c4ccccc4C(=O)O
InChI	InChI=1/C12H15NO4.C8H6O4/c1-13-4-3-7-5-8-10(17-6-16-8)11(15-2)9(7)12(13)14;9-7(10)5-3-1-2-4-6(5)8(11)12/h5,12,14H,3-4,6H2,1-2H3;1-4H,(H,9,10)(H,11,12)

InChI Key

LJOMNEPMQLHJID-UHFFFAOYSA-N

Smiles

COc1c2OCOc2cc3CCN(C)C(O)c13.OC(=O)c4ccccc4C(=O)O

InChI

InChI=1/C12H15NO4.C8H6O4/c1-13-4-3-7-5-8-10(17-6-16-8)11(15-2)9(7)12(13)14;9-7(10)5-3-1-2-4-6(5)8(11)12/h5,12,14H,3-4,6H2,1-2H3;1-4H,(H,9,10)(H,11,12)

Property Name	Value
Molecular Formula	C20H21NO8
Molecular Weight	403.13
AlogP	1.99
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	125.76
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C20H21NO8

Molecular Weight

403.13

AlogP

1.99

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

125.76

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	6190-36-9
NORMAN SUSDAT
FDA SRS	O2593EJK9X

Resources

Reference

CAS NUMBER

6190-36-9

NORMAN SUSDAT

FDA SRS

O2593EJK9X

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

COTARNINE PHTHALATE

Structure

Physicochemical Descriptors

Cross References