EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Human Neurotoxin
Molecule Category	Free-form
UNII	01704YP3MO
EPA CompTox	DTXSID7020504

Keyword(s):

Drinking Water Chemicals ; Human Neurotoxin

Molecule Category

Free-form

UNII

01704YP3MO

EPA CompTox

DTXSID7020504


InChI Key	RMMXTBMQSGEXHJ-UHFFFAOYSA-N
Smiles	c(ccc1N(N(C=2C)C)C(=O)C2N(C)C)cc1
InChI	InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3

InChI Key

RMMXTBMQSGEXHJ-UHFFFAOYSA-N

Smiles

c(ccc1N(N(C=2C)C)C(=O)C2N(C)C)cc1

InChI

InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3

Property Name	Value
Molecular Formula	C13H17N3O1
Molecular Weight	231.14
AlogP	1.55
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	30.17
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H17N3O1

Molecular Weight

231.14

AlogP

1.55

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

30.17

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	58-15-1
NORMAN SUSDAT
FDA SRS	01704YP3MO
PubChem	6009
ChemSpider	5787.0

Resources

Reference

CAS NUMBER

58-15-1

NORMAN SUSDAT

FDA SRS

01704YP3MO

PubChem

6009

ChemSpider

5787.0

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

4-DIMETHYLAMINOANTIPYRINE

Structure

Physicochemical Descriptors

Cross References