EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID20207170

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID20207170


InChI Key	YYFFANUPMIBHBS-UHFFFAOYSA-N
Smiles	[NH4+].CC(=C)C([O-])=O.C=CC1=CC=CC=C1.CCCCOC(=O)C=C
InChI	InChI=1S/C8H8.C7H12O2.C4H6O2.H3N/c1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-3(2)4(5)6;/h2-7H,1H2;4H,2-3,5-6H2,1H3;1H2,2H3,(H,5,6);1H3

InChI Key

YYFFANUPMIBHBS-UHFFFAOYSA-N

Smiles

[NH4+].CC(=C)C([O-])=O.C=CC1=CC=CC=C1.CCCCOC(=O)C=C

InChI

InChI=1S/C8H8.C7H12O2.C4H6O2.H3N/c1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-3(2)4(5)6;/h2-7H,1H2;4H,2-3,5-6H2,1H3;1H2,2H3,(H,5,6);1H3

Property Name	Value
Molecular Formula	C19H29NO4
Molecular Weight	335.21
AlogP	4.65
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	98.6
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H29NO4

Molecular Weight

335.21

AlogP

4.65

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

98.6

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	58479-10-0
NORMAN SUSDAT
PubChem	6453626

Resources

Reference

CAS NUMBER

58479-10-0

NORMAN SUSDAT

PubChem

6453626

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

BUTYL ACRYLATE/STYRENE/METHACRYLIC ACID COPOLYMER, AMMONIUM SALT

Structure

Physicochemical Descriptors

Cross References