Hexachlorophene (BioDeep_00000003048)

human metabolite blood metabolite Volatile Flavor Compounds

代谢物信息卡片

3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol

化学式: C13H6Cl6O2 (403.8498956)
中文名称: 六氯酚
谱图信息: 最多检出来源 Viridiplantae(plant) 33.33%

分子结构信息

SMILES: C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl
InChI: InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2

描述信息

A chlorinated bisphenol antiseptic with a bacteriostatic action against Gram-positive organisms, but much less effective against Gram-negative organisms. It is mainly used in soaps and creams and is an ingredient of various preparations used for skin disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p797)
CONFIDENCE standard compound; INTERNAL_ID 1307; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5466; ORIGINAL_PRECURSOR_SCAN_NO 5464
CONFIDENCE standard compound; INTERNAL_ID 1307; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5477; ORIGINAL_PRECURSOR_SCAN_NO 5475
CONFIDENCE standard compound; INTERNAL_ID 1307; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5465; ORIGINAL_PRECURSOR_SCAN_NO 5464
CONFIDENCE standard compound; INTERNAL_ID 1307; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5448; ORIGINAL_PRECURSOR_SCAN_NO 5447
CONFIDENCE standard compound; INTERNAL_ID 1307; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5472; ORIGINAL_PRECURSOR_SCAN_NO 5470
CONFIDENCE standard compound; INTERNAL_ID 1307; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5445; ORIGINAL_PRECURSOR_SCAN_NO 5443
D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AE - Phenol and derivatives
C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent
CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8355
D000890 - Anti-Infective Agents

同义名列表

45 个代谢物同义名

3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol; 2,2,3,3,5,5-Hexachloro-6,6-dihydroxydiphenylmethane; 2,2-Dihydroxy-3,5,6,3,5,6-hexachlorodiphenylmethane; 2,2-Dihydroxy-3,3,5,5,6,6-hexachlorodiphenylmethane; Bis(3,5,6-trichloro-2-hydroxyphenyl)methane; Bis(2-hydroxy-3,5,6-trichlorophenyl)methane; 2,2-Methanediylbis(3,4,6-trichlorophenol); Hexachlorophenum; hexachlorophene; Hexachlorophane; Hexaclorofeno; Germa-medica; Esaclorofene; Phiso-scrub; Tersaseptic; Staphene O; Septi-soft; Hexa-germ; Surgi-cin; Gamophene; Solu-heks; Steraskin; Surgi-cen; Hexascrub; Gamophen; Ster-zac; Surofene; Almederm; Distodin; Phisodan; Hexabalm; Septisol; Soy-dome; Phisohex; Septofen; Acigena; Hexafen; Armohex; Exofene; Hexide; pre-op; Steral; Turgex; Nabac; Hexachlorophene

数据库引用编号

25 个数据库交叉引用编号

ChEBI: CHEBI:5693
KEGG: C08039
KEGGdrug: D00859
PubChem: 3598
HMDB: HMDB0014894
Metlin: METLIN4063
DrugBank: DB00756
ChEMBL: CHEMBL496
Wikipedia: Hexachlorophene
MeSH: Hexachlorophene
chemspider: 3472
CAS: 139411-96-4
CAS: 70-30-4
MoNA: LU130755
MoNA: LU130753
MoNA: LU130754
MoNA: LU130752
MoNA: SM835553
MoNA: LU130751
MoNA: LU130756
PMhub: MS000007835
PubChem: 10239
PDB-CCD: H3P
NIKKAJI: J1.935F
KNApSAcK: 5693

分类词条

Diphenylmethanes

代谢反应

0 个相关的代谢反应过程信息。

Reactome(0)

BioCyc(0)

WikiPathways(0)

Plant Reactome(0)

INOH(0)

PlantCyc(0)

COVID-19 Disease Map(0)

PathBank(0)

PharmGKB(0)

1 个相关的物种来源信息

9606 - Homo sapiens: -

在这里通过桑基图来展示出与当前的这个代谢物在我们的BioDeep知识库中具有相关联信息的其他代谢物。在这里进行关联的信息来源主要有：

PubMed: 来源于PubMed文献库中的文献信息，我们通过自然语言数据挖掘得到的在同一篇文献中被同时提及的相关代谢物列表，这个列表按照代谢物同时出现的文献数量降序排序，取前10个代谢物作为相关研究中关联性很高的代谢物集合展示在桑基图中。
NCBI Taxonomy: 通过文献数据挖掘，得到的代谢物物种来源信息关联。这个关联信息同样按照出现的次数降序排序，取前10个代谢物作为高关联度的代谢物集合展示在桑吉图上。
Chemical Taxonomy: 在物质分类上处于同一个分类集合中的其他代谢物
Chemical Reaction: 在化学反应过程中，存在为当前代谢物相关联的生化反应过程中的反应底物或者反应产物的关联代谢物信息。

点击图上的相关代谢物的名称，可以跳转到相关代谢物的信息页面。

文献列表

Mark J Henderson, Kathleen A Trychta, Shyh-Ming Yang, Susanne Bäck, Adam Yasgar, Emily S Wires, Carina Danchik, Xiaokang Yan, Hideaki Yano, Lei Shi, Kuo-Jen Wu, Amy Q Wang, Dingyin Tao, Gergely Zahoránszky-Kőhalmi, Xin Hu, Xin Xu, David Maloney, Alexey V Zakharov, Ganesha Rai, Fumihiko Urano, Mikko Airavaara, Oksana Gavrilova, Ajit Jadhav, Yun Wang, Anton Simeonov, Brandon K Harvey. A target-agnostic screen identifies approved drugs to stabilize the endoplasmic reticulum-resident proteome. Cell reports. 2021 04; 35(4):109040. doi: 10.1016/j.celrep.2021.109040. [PMID: 33910017]
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