EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3JEB53B3WT
EPA CompTox	DTXSID40208200

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3JEB53B3WT

EPA CompTox

DTXSID40208200


InChI Key	CXDWHYOBSJTRJU-SRWWVFQWSA-N
Smiles	CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O
InChI	InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1

InChI Key

CXDWHYOBSJTRJU-SRWWVFQWSA-N

Smiles

CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O

InChI

InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1

Property Name	Value
Molecular Formula	C21H30O4
Molecular Weight	346.21
AlogP	2.81
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	74.6
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H30O4

Molecular Weight

346.21

AlogP

2.81

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

74.6

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	595-77-7
NORMAN SUSDAT
FDA SRS	3JEB53B3WT
PubChem	11687
ChemSpider	11196.0

Resources

Reference

CAS NUMBER

595-77-7

NORMAN SUSDAT

FDA SRS

3JEB53B3WT

PubChem

11687

ChemSpider

11196.0

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

ALGESTONE

Structure

Physicochemical Descriptors

Cross References