EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID80949943

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID80949943


InChI Key	SECPBURWFOCMIZ-UHFFFAOYSA-N
Smiles	OC(=O)CCC(O)=O.CCCCCCCCCCCCCCCCCC(=O)C(O)C(C)O
InChI	InChI=1S/C21H42O3.C4H6O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(24)19(2)22;5-3(6)1-2-4(7)8/h19,21-22,24H,3-18H2,1-2H3;1-2H2,(H,5,6)(H,7,8)

InChI Key

SECPBURWFOCMIZ-UHFFFAOYSA-N

Smiles

OC(=O)CCC(O)=O.CCCCCCCCCCCCCCCCCC(=O)C(O)C(C)O

InChI

InChI=1S/C21H42O3.C4H6O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(24)19(2)22;5-3(6)1-2-4(7)8/h19,21-22,24H,3-18H2,1-2H3;1-2H2,(H,5,6)(H,7,8)

Property Name	Value
Molecular Formula	C25H48O7
Molecular Weight	460.34
AlogP	5.49
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	21.0
Polar Surface Area	132.13
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C25H48O7

Molecular Weight

460.34

AlogP

5.49

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

21.0

Polar Surface Area

132.13

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	27216-62-2
NORMAN SUSDAT
PubChem	57357863

Resources

Reference

CAS NUMBER

27216-62-2

NORMAN SUSDAT

PubChem

57357863

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

BUTANEDIOIC ACID--2,3-DIHYDROXYHENICOSAN-4-ONE (1/1)

Structure

Physicochemical Descriptors

Cross References