EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G484L3U0O2
EPA CompTox	DTXSID90163991

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G484L3U0O2

EPA CompTox

DTXSID90163991


InChI Key	QDFCXLJPTBSDPF-BFDPJXHCSA-N
Smiles	COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2c1[N+]([O-])=O
InChI	InChI=1S/C19H23NO4/c1-19-10-9-12-11-5-7-16(24-2)18(20(22)23)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1

InChI Key

QDFCXLJPTBSDPF-BFDPJXHCSA-N

Smiles

COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2c1[N+]([O-])=O

InChI

InChI=1S/C19H23NO4/c1-19-10-9-12-11-5-7-16(24-2)18(20(22)23)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1

Property Name	Value
Molecular Formula	C19H23N1O4
Molecular Weight	329.16
AlogP	4.03
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	69.44
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H23N1O4

Molecular Weight

329.16

AlogP

4.03

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

69.44

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	14846-62-9
NORMAN SUSDAT
FDA SRS	G484L3U0O2

Resources

Reference

CAS NUMBER

14846-62-9

NORMAN SUSDAT

FDA SRS

G484L3U0O2

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

4-NITROESTRONE 3-METHYL ETHER

Structure

Physicochemical Descriptors

Cross References