EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SJE1T2B1A7
EPA CompTox	DTXSID30860972

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SJE1T2B1A7

EPA CompTox

DTXSID30860972


InChI Key	FNDCTJYFKOQGTL-UHFFFAOYSA-N
Smiles	CC(CC1=CC2=C(C=C1)OCO2)NO
InChI	InChI=1S/C10H13NO3/c1-7(11-12)4-8-2-3-9-10(5-8)14-6-13-9/h2-3,5,7,11-12H,4,6H2,1H3

InChI Key

FNDCTJYFKOQGTL-UHFFFAOYSA-N

Smiles

CC(CC1=CC2=C(C=C1)OCO2)NO

InChI

InChI=1S/C10H13NO3/c1-7(11-12)4-8-2-3-9-10(5-8)14-6-13-9/h2-3,5,7,11-12H,4,6H2,1H3

Property Name	Value
Molecular Formula	C10H13N1O3
Molecular Weight	195.09
AlogP	1.33
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	50.72
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H13N1O3

Molecular Weight

195.09

AlogP

1.33

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

50.72

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	74698-47-8
NORMAN SUSDAT
FDA SRS	SJE1T2B1A7
PubChem	98528
ChemSpider	88979.0

Resources

Reference

CAS NUMBER

74698-47-8

NORMAN SUSDAT

FDA SRS

SJE1T2B1A7

PubChem

98528

ChemSpider

88979.0

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

N-HYDROXY MDA

Structure

Physicochemical Descriptors

Cross References