EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1064950

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1064950


InChI Key	RTKVEWJRBWDVRC-UHFFFAOYSA-N
Smiles	Nc1c(OCCOCCC#N)cc(O)c2c1C(=O)c1c(cccc1)C2=O
InChI	InChI=1S/C19H16N2O5/c20-6-3-7-25-8-9-26-14-10-13(22)15-16(17(14)21)19(24)12-5-2-1-4-11(12)18(15)23/h1-2,4-5,10,22H,3,7-9,21H2

InChI Key

RTKVEWJRBWDVRC-UHFFFAOYSA-N

Smiles

Nc1c(OCCOCCC#N)cc(O)c2c1C(=O)c1c(cccc1)C2=O

InChI

InChI=1S/C19H16N2O5/c20-6-3-7-25-8-9-26-14-10-13(22)15-16(17(14)21)19(24)12-5-2-1-4-11(12)18(15)23/h1-2,4-5,10,22H,3,7-9,21H2

Property Name	Value
Molecular Formula	C19H16N2O5
Molecular Weight	352.11
AlogP	2.06
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	122.64
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C19H16N2O5

Molecular Weight

352.11

AlogP

2.06

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

122.64

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	10110-24-4
NORMAN SUSDAT
PubChem	82353
ChemSpider	74323.0

Resources

Reference

CAS NUMBER

10110-24-4

NORMAN SUSDAT

PubChem

82353

ChemSpider

74323.0

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-[2-[(1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRACENYL)OXY]ETHOXY]-

Structure

Physicochemical Descriptors

Cross References