EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Drinking Water Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	85338B499O
EPA CompTox	DTXSID7025920

Keyword(s):

Food Contact Chemicals ; Drinking Water Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

85338B499O

EPA CompTox

DTXSID7025920


InChI Key	ZTISORAUJJGACZ-UHFFFAOYSA-N
Smiles	COc1ccccc1NC(=O)C(N=Nc1ccc(cc1OC)[N+]([O-])=O)C(C)=O
InChI	InChI=1S/C18H18N4O6/c1-11(23)17(18(24)19-13-6-4-5-7-15(13)27-2)21-20-14-9-8-12(22(25)26)10-16(14)28-3/h4-10,17H,1-3H3,(H,19,24)

InChI Key

ZTISORAUJJGACZ-UHFFFAOYSA-N

Smiles

COc1ccccc1NC(=O)C(N=Nc1ccc(cc1OC)[N+]([O-])=O)C(C)=O

InChI

InChI=1S/C18H18N4O6/c1-11(23)17(18(24)19-13-6-4-5-7-15(13)27-2)21-20-14-9-8-12(22(25)26)10-16(14)28-3/h4-10,17H,1-3H3,(H,19,24)

Property Name	Value
Molecular Formula	C18H18N4O6
Molecular Weight	386.12
AlogP	3.94
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	135.98
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C18H18N4O6

Molecular Weight

386.12

AlogP

3.94

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

135.98

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	6358-31-2
NORMAN SUSDAT
FDA SRS	85338B499O
PubChem	22829
ChemSpider	21397.0

Resources

Reference

CAS NUMBER

6358-31-2

NORMAN SUSDAT

FDA SRS

85338B499O

PubChem

22829

ChemSpider

21397.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Cross References