EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7070187

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7070187


InChI Key	QDBJRXJHWACKOF-UHFFFAOYSA-N
Smiles	Cc1c(ccc(c1)N(CCO)CCC#N)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C18H18ClN5O3/c1-13-11-14(23(9-10-25)8-2-7-20)3-5-17(13)21-22-18-6-4-15(24(26)27)12-16(18)19/h3-6,11-12,25H,2,8-10H2,1H3/b22-21+

InChI Key

QDBJRXJHWACKOF-UHFFFAOYSA-N

Smiles

Cc1c(ccc(c1)N(CCO)CCC#N)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C18H18ClN5O3/c1-13-11-14(23(9-10-25)8-2-7-20)3-5-17(13)21-22-18-6-4-15(24(26)27)12-16(18)19/h3-6,11-12,25H,2,8-10H2,1H3/b22-21+

Property Name	Value
Molecular Formula	C18H18Cl1N5O3
Molecular Weight	387.11
AlogP	4.68
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	115.12
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C18H18Cl1N5O3

Molecular Weight

387.11

AlogP

4.68

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

115.12

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	65086-47-7
NORMAN SUSDAT
PubChem	103151
ChemSpider	93170.0

Resources

Reference

CAS NUMBER

65086-47-7

NORMAN SUSDAT

PubChem

103151

ChemSpider

93170.0

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

PROPANENITRILE, 3-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]-3-METHYLPHENYL](2-HYDROXYETHYL)AMINO]-

Structure

Physicochemical Descriptors

Cross References