EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	28R659CV2U
EPA CompTox	DTXSID80166158

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

28R659CV2U

EPA CompTox

DTXSID80166158


InChI Key	DNVSZCZZFZEHDP-UHFFFAOYSA-N
Smiles	Cc1c(NC(=O)Oc2ccc(cc2)[N+](=O)[O-])cc(NC(=O)Oc2ccc(cc2)[N+](=O)[O-])cc1
InChI	InChI=1S/C21H16N4O8/c1-13-2-3-14(22-20(26)32-17-8-4-15(5-9-17)24(28)29)12-19(13)23-21(27)33-18-10-6-16(7-11-18)25(30)31/h2-12H,1H3,(H,22,26)(H,23,27)

InChI Key

DNVSZCZZFZEHDP-UHFFFAOYSA-N

Smiles

Cc1c(NC(=O)Oc2ccc(cc2)[N+](=O)[O-])cc(NC(=O)Oc2ccc(cc2)[N+](=O)[O-])cc1

InChI

InChI=1S/C21H16N4O8/c1-13-2-3-14(22-20(26)32-17-8-4-15(5-9-17)24(28)29)12-19(13)23-21(27)33-18-10-6-16(7-11-18)25(30)31/h2-12H,1H3,(H,22,26)(H,23,27)

Property Name	Value
Molecular Formula	C21H16N4O8
Molecular Weight	452.1
AlogP	5.06
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	169.92
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C21H16N4O8

Molecular Weight

452.1

AlogP

5.06

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

169.92

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	15690-54-7
NORMAN SUSDAT
FDA SRS	28R659CV2U
PubChem	85057
ChemSpider	76722.0

Resources

Reference

CAS NUMBER

15690-54-7

NORMAN SUSDAT

FDA SRS

28R659CV2U

PubChem

85057

ChemSpider

76722.0

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

BIS(4-NITROPHENYL) (4-METHYL-1,3-PHENYLENE)DICARBAMATE

Structure

Physicochemical Descriptors

Cross References