EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	978YU42Q6I
EPA CompTox	DTXSID3027297

Keyword(s):

Drinking Water Chemicals ; Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

978YU42Q6I

EPA CompTox

DTXSID3027297


InChI Key	TVIDDXQYHWJXFK-UHFFFAOYSA-N
Smiles	OC(=O)CCCCCCCCCCC(O)=O
InChI	InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)

InChI Key

TVIDDXQYHWJXFK-UHFFFAOYSA-N

Smiles

OC(=O)CCCCCCCCCCC(O)=O

InChI

InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)

Property Name	Value
Molecular Formula	C12H22O4
Molecular Weight	230.15
AlogP	3.06
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	74.6
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H22O4

Molecular Weight

230.15

AlogP

3.06

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

74.6

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	693-23-2
NORMAN SUSDAT
FDA SRS	978YU42Q6I
PubChem	12736
ChemSpider	12213.0

Resources

Reference

CAS NUMBER

693-23-2

NORMAN SUSDAT

FDA SRS

978YU42Q6I

PubChem

12736

ChemSpider

12213.0

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

DODECANEDIOIC ACID

Structure

Physicochemical Descriptors

Cross References