EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U59401ETXH
EPA CompTox	DTXSID10985910

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U59401ETXH

EPA CompTox

DTXSID10985910


InChI Key	MFXFQKMUCYHPFQ-BKRJIHRRSA-N
Smiles	O=C(O[C@H]2C=C/[C@H]5[C@@H]4N(CC[C@@]51c3c(O[C@H]12)c(OC)ccc3C4)C)C
InChI	InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1

InChI Key

MFXFQKMUCYHPFQ-BKRJIHRRSA-N

Smiles

O=C(O[C@H]2C=C/[C@H]5[C@@H]4N(CC[C@@]51c3c(O[C@H]12)c(OC)ccc3C4)C)C

InChI

InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1

Property Name	Value
Molecular Formula	C20H23N1O4
Molecular Weight	341.16
AlogP	2.07
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	48.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H23N1O4

Molecular Weight

341.16

AlogP

2.07

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

48.0

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	6703-27-1
NORMAN SUSDAT
FDA SRS	U59401ETXH
PubChem	5486550
ChemSpider	4588962.0

Resources

Reference

CAS NUMBER

6703-27-1

NORMAN SUSDAT

FDA SRS

U59401ETXH

PubChem

5486550

ChemSpider

4588962.0

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

ACETYLCODEINE

Structure

Physicochemical Descriptors

Cross References