EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5OYS3G306B
EPA CompTox	DTXSID80180319

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5OYS3G306B

EPA CompTox

DTXSID80180319


InChI Key	MUURADZHQSPGFN-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCC)C(O)=O
InChI	InChI=1S/C30H56O7/c1-3-5-7-9-11-13-15-17-19-21-23-36-27(31)25-30(35,29(33)34)26-28(32)37-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-26H2,1-2H3,(H,33,34)

InChI Key

MUURADZHQSPGFN-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCC)C(O)=O

InChI

InChI=1S/C30H56O7/c1-3-5-7-9-11-13-15-17-19-21-23-36-27(31)25-30(35,29(33)34)26-28(32)37-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-26H2,1-2H3,(H,33,34)

Property Name	Value
Molecular Formula	C30H56O7
Molecular Weight	528.4
AlogP	7.51
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	27.0
Polar Surface Area	110.13
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C30H56O7

Molecular Weight

528.4

AlogP

7.51

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

27.0

Polar Surface Area

110.13

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	25637-88-1
NORMAN SUSDAT
FDA SRS	5OYS3G306B
PubChem	117573
ChemSpider	105067.0

Resources

Reference

CAS NUMBER

25637-88-1

NORMAN SUSDAT

FDA SRS

5OYS3G306B

PubChem

117573

ChemSpider

105067.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

CITRIC ACID, DIDODECYL ESTER

Structure

Physicochemical Descriptors

Cross References