EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SGY1T84P34
EPA CompTox	DTXSID30191930

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SGY1T84P34

EPA CompTox

DTXSID30191930


InChI Key	LGGDXXJAGWBUSL-BKRJIHRRSA-N
Smiles	COc1c2O[C@H]3[C@H](CC[C@H]4[C@H]5Cc(cc1)c2[C@@]34CCN5C)OC(=O)C
InChI	InChI=1S/C20H25NO4/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/h4,6,13-14,16,19H,5,7-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1

InChI Key

LGGDXXJAGWBUSL-BKRJIHRRSA-N

Smiles

COc1c2O[C@H]3[C@H](CC[C@H]4[C@H]5Cc(cc1)c2[C@@]34CCN5C)OC(=O)C

InChI

InChI=1S/C20H25NO4/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/h4,6,13-14,16,19H,5,7-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1

Property Name	Value
Molecular Formula	C20H25N1O4
Molecular Weight	343.18
AlogP	2.3
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

C20H25N1O4

Molecular Weight

343.18

AlogP

2.3

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

48.0

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	3861-72-1
NORMAN SUSDAT
FDA SRS	SGY1T84P34
PubChem	5463874
ChemSpider	4576412.0

Resources

Reference

CAS NUMBER

3861-72-1

NORMAN SUSDAT

FDA SRS

SGY1T84P34

PubChem

5463874

ChemSpider

4576412.0

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

ACETYLDIHYDROCODEINE

Structure

Physicochemical Descriptors

Cross References