EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V0N2VMB4FV
EPA CompTox	DTXSID00927864

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V0N2VMB4FV

EPA CompTox

DTXSID00927864


InChI Key	JCGQHUSHLRRUTM-XYGAWYNKSA-M
Smiles	[Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI	InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1

InChI Key

JCGQHUSHLRRUTM-XYGAWYNKSA-M

Smiles

[Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI

InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1

Property Name	Value
Molecular Formula	C27H31ClO15
Molecular Weight	630.14
AlogP	-0.98
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	6.0
Polar Surface Area	253.35
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C27H31ClO15

Molecular Weight

630.14

AlogP

-0.98

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

6.0

Polar Surface Area

253.35

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	18719-76-1
NORMAN SUSDAT
FDA SRS	V0N2VMB4FV
PubChem	29231
ChemSpider	27186.0

Resources

Reference

CAS NUMBER

18719-76-1

NORMAN SUSDAT

FDA SRS

V0N2VMB4FV

PubChem

29231

ChemSpider

27186.0

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

ANTIRRHININ

Structure

Physicochemical Descriptors

Cross References