EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8FB0B566G6
EPA CompTox	DTXSID501020866

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8FB0B566G6

EPA CompTox

DTXSID501020866


InChI Key	OCYJXSUPZMNXEN-UHFFFAOYSA-N
Smiles	NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2

InChI Key

OCYJXSUPZMNXEN-UHFFFAOYSA-N

Smiles

NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2

Property Name	Value
Molecular Formula	C9H12N2O4
Molecular Weight	212.08
AlogP	-0.05
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	109.62
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H12N2O4

Molecular Weight

212.08

AlogP

-0.05

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

109.62

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	119-62-0
NORMAN SUSDAT
FDA SRS	8FB0B566G6
PubChem	92743
ChemSpider	83721.0

Resources

Reference

CAS NUMBER

119-62-0

NORMAN SUSDAT

FDA SRS

8FB0B566G6

PubChem

92743

ChemSpider

83721.0

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

2-AMINO-1-(4-NITROPHENYL)-1,3-PROPANEDIOL

Structure

Physicochemical Descriptors

Cross References