EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	H9B41234P4
EPA CompTox	DTXSID10207068

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

H9B41234P4

EPA CompTox

DTXSID10207068


InChI Key	BOMZMNZEXMAQQW-UHFFFAOYSA-N
Smiles	CC(=O)[O-].Cc1c2cc[n+](C)cc2c(C)c3c4cc(O)ccc4[nH]c13
InChI	InChI=1/C18H16N2O.C2H4O2/c1-10-15-9-20(3)7-6-13(15)11(2)18-17(10)14-8-12(21)4-5-16(14)19-18;1-2(3)4/h4-9,21H,1-3H3;1H3,(H,3,4)

InChI Key

BOMZMNZEXMAQQW-UHFFFAOYSA-N

Smiles

CC(=O)[O-].Cc1c2cc[n+](C)cc2c(C)c3c4cc(O)ccc4[nH]c13

InChI

InChI=1/C18H16N2O.C2H4O2/c1-10-15-9-20(3)7-6-13(15)11(2)18-17(10)14-8-12(21)4-5-16(14)19-18;1-2(3)4/h4-9,21H,1-3H3;1H3,(H,3,4)

Property Name	Value
Molecular Formula	C20H20N2O3
Molecular Weight	336.15
AlogP	4.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	75.35
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H20N2O3

Molecular Weight

336.15

AlogP

4.29

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

75.35

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	58337-35-2
NORMAN SUSDAT
FDA SRS	H9B41234P4

Resources

Reference

CAS NUMBER

58337-35-2

NORMAN SUSDAT

FDA SRS

H9B41234P4

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

ELLIPTINIUM ACETATE

Structure

Physicochemical Descriptors

Cross References