EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30240250

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30240250


InChI Key	NKXANKOKHSNAJJ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCOC(=O)c1cc(c(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C19H27ClN2O6/c1-2-3-4-5-6-7-8-9-10-11-12-28-19(23)15-13-16(21(24)25)18(20)17(14-15)22(26)27/h13-14H,2-12H2,1H3

InChI Key

NKXANKOKHSNAJJ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCOC(=O)c1cc(c(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C19H27ClN2O6/c1-2-3-4-5-6-7-8-9-10-11-12-28-19(23)15-13-16(21(24)25)18(20)17(14-15)22(26)27/h13-14H,2-12H2,1H3

Property Name	Value
Molecular Formula	C19H27Cl1N2O6
Molecular Weight	414.16
AlogP	6.23
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	14.0
Polar Surface Area	112.58
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C19H27Cl1N2O6

Molecular Weight

414.16

AlogP

6.23

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

14.0

Polar Surface Area

112.58

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	94021-87-1
NORMAN SUSDAT
PubChem	3023288
ChemSpider	2289542.0

Resources

Reference

CAS NUMBER

94021-87-1

NORMAN SUSDAT

PubChem

3023288

ChemSpider

2289542.0

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

DODECYL 4-CHLORO-3,5-DINITROBENZOATE

Structure

Physicochemical Descriptors

Cross References