EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BU9449K3UC
EPA CompTox	DTXSID7044972

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BU9449K3UC

EPA CompTox

DTXSID7044972


InChI Key	LRZPQLZONWIQOJ-UHFFFAOYSA-N
Smiles	CC(=C)C(=O)OCCCCCCCCCCOC(=O)C(=C)C
InChI	InChI=1S/C18H30O4/c1-15(2)17(19)21-13-11-9-7-5-6-8-10-12-14-22-18(20)16(3)4/h1,3,5-14H2,2,4H3

InChI Key

LRZPQLZONWIQOJ-UHFFFAOYSA-N

Smiles

CC(=C)C(=O)OCCCCCCCCCCOC(=O)C(=C)C

InChI

InChI=1S/C18H30O4/c1-15(2)17(19)21-13-11-9-7-5-6-8-10-12-14-22-18(20)16(3)4/h1,3,5-14H2,2,4H3

Property Name	Value
Molecular Formula	C18H30O4
Molecular Weight	310.21
AlogP	4.35
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	13.0
Polar Surface Area	52.6
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H30O4

Molecular Weight

310.21

AlogP

4.35

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

13.0

Polar Surface Area

52.6

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	6701-13-9
NORMAN SUSDAT
FDA SRS	BU9449K3UC
PubChem	81196
ChemSpider	73256.0

Resources

Reference

CAS NUMBER

6701-13-9

NORMAN SUSDAT

FDA SRS

BU9449K3UC

PubChem

81196

ChemSpider

73256.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,10-DECANEDIOL DIMETHACRYLATE

Structure

Physicochemical Descriptors

Cross References