EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4K44988W0H
EPA CompTox	DTXSID3074816

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4K44988W0H

EPA CompTox

DTXSID3074816


InChI Key	RDJTWDKSYLLHRW-UHFFFAOYSA-N
Smiles	CCC(C)c1cc(cc(c1OC(C)=O)[N+]([O-])=O)[N+]([O-])=O
InChI	InChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3

InChI Key

RDJTWDKSYLLHRW-UHFFFAOYSA-N

Smiles

CCC(C)c1cc(cc(c1OC(C)=O)[N+]([O-])=O)[N+]([O-])=O

InChI

InChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3

Property Name	Value
Molecular Formula	C12H14N2O6
Molecular Weight	282.09
AlogP	2.94
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	112.58
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H14N2O6

Molecular Weight

282.09

AlogP

2.94

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

112.58

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	2813-95-8
NORMAN SUSDAT
FDA SRS	4K44988W0H
PubChem	17776
ChemSpider	16798.0

Resources

Reference

CAS NUMBER

2813-95-8

NORMAN SUSDAT

FDA SRS

4K44988W0H

PubChem

17776

ChemSpider

16798.0

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

DINOSEB ACETATE

Structure

Physicochemical Descriptors

Cross References