EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID00987281

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID00987281


InChI Key	IBGJMQOFFDAFTM-UHFFFAOYSA-N
Smiles	NCCO.C=CC(=O)OCCCCCCOC(=O)C=C
InChI	InChI=1S/C12H18O4.C2H7NO/c1-3-11(13)15-9-7-5-6-8-10-16-12(14)4-2;3-1-2-4/h3-4H,1-2,5-10H2;4H,1-3H2

InChI Key

IBGJMQOFFDAFTM-UHFFFAOYSA-N

Smiles

NCCO.C=CC(=O)OCCCCCCOC(=O)C=C

InChI

InChI=1S/C12H18O4.C2H7NO/c1-3-11(13)15-9-7-5-6-8-10-16-12(14)4-2;3-1-2-4/h3-4H,1-2,5-10H2;4H,1-3H2

Property Name	Value
Molecular Formula	C14H25NO5
Molecular Weight	287.17
AlogP	0.94
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	98.85
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H25NO5

Molecular Weight

287.17

AlogP

0.94

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

98.85

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	67906-98-3
NORMAN SUSDAT
PubChem	171989

Resources

Reference

CAS NUMBER

67906-98-3

NORMAN SUSDAT

PubChem

171989

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

ACRYLIC ACID, 1,6-HEXANEDIYL ESTER, POLYMER WITH 2-AMINOETHANOL

Structure

Physicochemical Descriptors

Cross References