EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U973VU74ER
EPA CompTox	DTXSID90177497

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U973VU74ER

EPA CompTox

DTXSID90177497


InChI Key	KZOKOEQTKWBKOK-XHQKLZHNSA-N
Smiles	CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CC[C@H]4N=[N+]=[N-])ccc5O
InChI	InChI=1S/C17H20N4O2/c1-21-7-6-17-10-3-4-11(19-20-18)16(17)23-15-13(22)5-2-9(14(15)17)8-12(10)21/h2,5,10-12,16,22H,3-4,6-8H2,1H3/t10-,11+,12+,16-,17-/m0/s1

InChI Key

KZOKOEQTKWBKOK-XHQKLZHNSA-N

Smiles

CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CC[C@H]4N=[N+]=[N-])ccc5O

InChI

InChI=1S/C17H20N4O2/c1-21-7-6-17-10-3-4-11(19-20-18)16(17)23-15-13(22)5-2-9(14(15)17)8-12(10)21/h2,5,10-12,16,22H,3-4,6-8H2,1H3/t10-,11+,12+,16-,17-/m0/s1

Property Name	Value
Molecular Formula	C17H20N4O2
Molecular Weight	312.16
AlogP	2.74
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	81.46
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H20N4O2

Molecular Weight

312.16

AlogP

2.74

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

81.46

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	22952-87-0
NORMAN SUSDAT
FDA SRS	U973VU74ER
PubChem	5488848
ChemSpider	4590009.0

Resources

Reference

CAS NUMBER

22952-87-0

NORMAN SUSDAT

FDA SRS

U973VU74ER

PubChem

5488848

ChemSpider

4590009.0

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

AZIDOMORPHINE

Structure

Physicochemical Descriptors

Cross References