EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X4HA5HWP98
EPA CompTox	DTXSID90191779

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X4HA5HWP98

EPA CompTox

DTXSID90191779


InChI Key	PJTRUXHYQYQMTG-UHFFFAOYSA-N
Smiles	CCN(C(=O)N(CC)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C17H18N4O5/c1-3-18(13-5-9-15(10-6-13)20(23)24)17(22)19(4-2)14-7-11-16(12-8-14)21(25)26/h5-12H,3-4H2,1-2H3

InChI Key

PJTRUXHYQYQMTG-UHFFFAOYSA-N

Smiles

CCN(C(=O)N(CC)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C17H18N4O5/c1-3-18(13-5-9-15(10-6-13)20(23)24)17(22)19(4-2)14-7-11-16(12-8-14)21(25)26/h5-12H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C17H18N4O5
Molecular Weight	358.13
AlogP	3.98
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	109.83
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C17H18N4O5

Molecular Weight

358.13

AlogP

3.98

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

109.83

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	3846-49-9
NORMAN SUSDAT
FDA SRS	X4HA5HWP98
PubChem	77453
ChemSpider	69862.0

Resources

Reference

CAS NUMBER

3846-49-9

NORMAN SUSDAT

FDA SRS

X4HA5HWP98

PubChem

77453

ChemSpider

69862.0

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

1,3-DIETHYL-1,3-BIS(4-NITROPHENYL)UREA

Structure

Physicochemical Descriptors

Cross References