EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID00891096

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID00891096


InChI Key	KQTFRASJMFIJPC-UHFFFAOYSA-M
Smiles	C(C=1C(C(=O)[O-])=CC=CC1)(=O)O.C[N+](C)(C)C
InChI	InChI=1S/C8H6O4.C4H12N/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-5(2,3)4/h1-4H,(H,9,10)(H,11,12);1-4H3/q;+1/p-1

InChI Key

KQTFRASJMFIJPC-UHFFFAOYSA-M

Smiles

C(C=1C(C(=O)[O-])=CC=CC1)(=O)O.C[N+](C)(C)C

InChI

InChI=1S/C8H6O4.C4H12N/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-5(2,3)4/h1-4H,(H,9,10)(H,11,12);1-4H3/q;+1/p-1

Property Name	Value
Molecular Formula	C12H17NO4
Molecular Weight	239.12
AlogP	0.07
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	77.43
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H17NO4

Molecular Weight

239.12

AlogP

0.07

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

77.43

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	79723-02-7
NORMAN SUSDAT
PubChem	59012934
ChemSpider	11657334.0

Resources

Reference

CAS NUMBER

79723-02-7

NORMAN SUSDAT

PubChem

59012934

ChemSpider

11657334.0

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

METHANAMINIUM, N,N,N-TRIMETHYL-, 1,2-BENZENEDICARBOXYLATE (1:1)

Structure

Physicochemical Descriptors

Cross References