EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2066274

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2066274


InChI Key	QXVQVTBWOPOSTG-UHFFFAOYSA-N
Smiles	CC(CO)(CO)C(=O)NNc1ccccc1
InChI	InChI=1S/C11H16N2O3/c1-11(7-14,8-15)10(16)13-12-9-5-3-2-4-6-9/h2-6,12,14-15H,7-8H2,1H3,(H,13,16)

InChI Key

QXVQVTBWOPOSTG-UHFFFAOYSA-N

Smiles

CC(CO)(CO)C(=O)NNc1ccccc1

InChI

InChI=1S/C11H16N2O3/c1-11(7-14,8-15)10(16)13-12-9-5-3-2-4-6-9/h2-6,12,14-15H,7-8H2,1H3,(H,13,16)

Property Name	Value
Molecular Formula	C11H16N2O3
Molecular Weight	224.12
AlogP	0.96
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	85.08
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H16N2O3

Molecular Weight

224.12

AlogP

0.96

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

85.08

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	17872-56-9
NORMAN SUSDAT
PubChem	87347
ChemSpider	78791.0

Resources

Reference

CAS NUMBER

17872-56-9

NORMAN SUSDAT

PubChem

87347

ChemSpider

78791.0

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

PROPANOIC ACID, 3-HYDROXY-2-(HYDROXYMETHYL)-2-METHYL-, 2-PHENYLHYDRAZIDE

Structure

Physicochemical Descriptors

Cross References