EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5069253

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5069253


InChI Key	QNFLOJLBFREGQP-UHFFFAOYSA-N
Smiles	CCCOc1cc(OCCC)c(C=Nc2c(O)ccc(c2)[N+](=O)[O-])c(OCCC)c1
InChI	InChI=1S/C22H28N2O6/c1-4-9-28-17-13-21(29-10-5-2)18(22(14-17)30-11-6-3)15-23-19-12-16(24(26)27)7-8-20(19)25/h7-8,12-15,25H,4-6,9-11H2,1-3H3/b23-15+

InChI Key

QNFLOJLBFREGQP-UHFFFAOYSA-N

Smiles

CCCOc1cc(OCCC)c(C=Nc2c(O)ccc(c2)[N+](=O)[O-])c(OCCC)c1

InChI

InChI=1S/C22H28N2O6/c1-4-9-28-17-13-21(29-10-5-2)18(22(14-17)30-11-6-3)15-23-19-12-16(24(26)27)7-8-20(19)25/h7-8,12-15,25H,4-6,9-11H2,1-3H3/b23-15+

Property Name	Value
Molecular Formula	C22H28N2O6
Molecular Weight	416.19
AlogP	5.42
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	103.42
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H28N2O6

Molecular Weight

416.19

AlogP

5.42

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

103.42

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	58470-12-5
NORMAN SUSDAT
PubChem	94063
ChemSpider	84891.0

Resources

Reference

CAS NUMBER

58470-12-5

NORMAN SUSDAT

PubChem

94063

ChemSpider

84891.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

PHENOL, 4-NITRO-2-[[(2,4,6-TRIPROPOXYPHENYL)METHYLENE]AMINO]-

Structure

Physicochemical Descriptors

Cross References